N-[4-[(3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-3-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide

C72H73F3N16O6S6 — CID 159518111

IUPACN-[4-[(3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-3-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ccccn4)s3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4cccnc4)s3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4cnc(C(F)(F)F)nc4)s3)C2)cc1
InChIInChI=1S/C24H23F3N6O2S2.2C24H25N5O2S2/c1-2-19(34)31-17-7-5-16(6-8-17)21(35)33-9-3-4-18(13-33)32-23-30-12-20(37-23)36-14-15-10-28-22(29-11-15)24(25,26)27;1-2-21(30)27-19-9-7-18(8-10-19)23(31)29-12-4-6-20(15-29)28-24-26-14-22(33-24)32-16-17-5-3-11-25-13-17;1-2-21(30)27-18-10-8-17(9-11-18)23(31)29-13-5-7-19(15-29)28-24-26-14-22(33-24)32-16-20-6-3-4-12-25-20/h2,5-8,10-12,18H,1,3-4,9,13-14H2,(H,30,32)(H,31,34);2-3,5,7-11,13-14,20H,1,4,6,12,15-16H2,(H,26,28)(H,27,30);2-4,6,8-12,14,19H,1,5,7,13,15-16H2,(H,26,28)(H,27,30)/t18-;20-;19-/m111/s1
InChIKeyMBLRPGFAAWFWKC-MQCSJYDJSA-N
MW1507.88 g/mol
LogP14.43
Rot. Bonds24

About N-[4-[(3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-3-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide

N-[4-[(3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-3-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 159518111) has the molecular formula C72H73F3N16O6S6 and a molecular weight of 1507.88 g/mol. Its IUPAC name is N-[4-[(3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-3-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-3-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID159518111
Molecular FormulaC72H73F3N16O6S6
Molecular Weight1507.88 g/mol
Exact Mass1506.42
IUPAC NameN-[4-[(3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-3-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ccccn4)s3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4cccnc4)s3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4cnc(C(F)(F)F)nc4)s3)C2)cc1
InChIInChI=1S/C24H23F3N6O2S2.2C24H25N5O2S2/c1-2-19(34)31-17-7-5-16(6-8-17)21(35)33-9-3-4-18(13-33)32-23-30-12-20(37-23)36-14-15-10-28-22(29-11-15)24(25,26)27;1-2-21(30)27-19-9-7-18(8-10-19)23(31)29-12-4-6-20(15-29)28-24-26-14-22(33-24)32-16-17-5-3-11-25-13-17;1-2-21(30)27-18-10-8-17(9-11-18)23(31)29-13-5-7-19(15-29)28-24-26-14-22(33-24)32-16-20-6-3-4-12-25-20/h2,5-8,10-12,18H,1,3-4,9,13-14H2,(H,30,32)(H,31,34);2-3,5,7-11,13-14,20H,1,4,6,12,15-16H2,(H,26,28)(H,27,30);2-4,6,8-12,14,19H,1,5,7,13,15-16H2,(H,26,28)(H,27,30)/t18-;20-;19-/m111/s1
InChIKeyMBLRPGFAAWFWKC-MQCSJYDJSA-N
XLogP14.43
TPSA274.55 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001507.88
LogP ≤ 514.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[(3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-3-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide with MolForge

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Related Compounds

[6-[[4-(2,4-Dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[3-[2-(trifluoromethyl)pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 137657180
(4-Pyrrolidin-1-ylpiperidin-1-yl)-[4-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]methanone
CID 168281416
N-[4-[(3R)-3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 137358263
N-[4-[(3R)-3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 137358382
N-[4-[3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 137358267
[3-[[Amino(1,3-thiazol-2-yl)methyl]amino]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone
CID 68586601
[3-[(4-Amino-1,3-thiazol-2-yl)methylamino]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone
CID 68586606
3-iodo-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;N-[4-methyl-3-[[4-(5-methyl-3-pyridinyl)-1,3-thiazol-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzamide
CID 87969987
N-(2-aminophenyl)-4-[[4-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzamide;N-(2-aminophenyl)-4-[[4-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide
CID 123645591
4-(1,1-difluoroethyl)-N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;N-[3,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-6-methylpyridine-2-carboxamide;N-[3,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-1,3-thiazole-4-carboxamide;3-fluoro-N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-6-methylpyridine-2-carboxamide;N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-5-methylpyridine-2-carboxamide
CID 123938381
2-[1-[[6-[6-[2-methyl-2-[6-[[2-[1-[(6-pyridin-3-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carbonyl]amino]pyrimidin-4-yl]propyl]pyridin-3-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 129091540
(4-aminophenyl)-[(3R)-3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone
CID 137358296

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-3-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[(3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-3-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (CID 159518111) is N-[4-[(3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-3-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-3-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[(3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-3-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ccccn4)s3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4cccnc4)s3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4cnc(C(F)(F)F)nc4)s3)C2)cc1.
What is the InChIKey of N-[4-[(3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-3-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is MBLRPGFAAWFWKC-MQCSJYDJSA-N. The full InChI is InChI=1S/C24H23F3N6O2S2.2C24H25N5O2S2/c1-2-19(34)31-17-7-5-16(6-8-17)21(35)33-9-3-4-18(13-33)32-23-30-12-20(37-23)36-14-15-10-28-22(29-11-15)24(25,26)27;1-2-21(30)27-19-9-7-18(8-10-19)23(31)29-12-4-6-20(15-29)28-24-26-14-22(33-24)32-16-17-5-3-11-25-13-17;1-2-21(30)27-18-10-8-17(9-11-18)23(31)29-13-5-7-19(15-29)28-24-26-14-22(33-24)32-16-20-6-3-4-12-25-20/h2,5-8,10-12,18H,1,3-4,9,13-14H2,(H,30,32)(H,31,34);2-3,5,7-11,13-14,20H,1,4,6,12,15-16H2,(H,26,28)(H,27,30);2-4,6,8-12,14,19H,1,5,7,13,15-16H2,(H,26,28)(H,27,30)/t18-;20-;19-/m111/s1.
What are the key properties of N-[4-[(3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-3-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
N-[4-[(3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-3-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 1507.88 g/mol, XLogP of 14.43, 24 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-3-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 159518111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).