bis(N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide);N-[4-[(3R)-3-[[5-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide

C79H102F3N15O8S5 — CID 163716837

IUPACbis(N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide);N-[4-[(3R)-3-[[5-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)NC1CCC(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)CC1.C=CC(=O)NC1CCC(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)CC1.C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(N(C)Cc4cccc(C(F)(F)F)c4)s3)C2)cc1
InChIInChI=1S/C27H28F3N5O2S.2C26H37N5O3S2/c1-3-23(36)32-21-11-9-19(10-12-21)25(37)35-13-5-8-22(17-35)33-26-31-15-24(38-26)34(2)16-18-6-4-7-20(14-18)27(28,29)30;2*1-5-21(32)29-18-10-8-17(9-11-18)24(33)31-12-6-7-19(15-31)30-25-28-14-23(36-25)35-16-22-27-13-20(34-22)26(2,3)4/h3-4,6-7,9-12,14-15,22H,1,5,8,13,16-17H2,2H3,(H,31,33)(H,32,36);2*5,13-14,17-19H,1,6-12,15-16H2,2-4H3,(H,28,30)(H,29,32)/t22-;2*17?,18?,19-/m111/s1
InChIKeyKOCJTVOUAULRAE-WIUJXUNPSA-N
MW1607.11 g/mol
LogP15.61
Rot. Bonds24

About bis(N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide);N-[4-[(3R)-3-[[5-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide

bis(N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide);N-[4-[(3R)-3-[[5-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 163716837) has the molecular formula C79H102F3N15O8S5 and a molecular weight of 1607.11 g/mol. Its IUPAC name is bis(N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide);N-[4-[(3R)-3-[[5-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Namebis(N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide);N-[4-[(3R)-3-[[5-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID163716837
Molecular FormulaC79H102F3N15O8S5
Molecular Weight1607.11 g/mol
Exact Mass1605.66
IUPAC Namebis(N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide);N-[4-[(3R)-3-[[5-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)NC1CCC(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)CC1.C=CC(=O)NC1CCC(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)CC1.C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(N(C)Cc4cccc(C(F)(F)F)c4)s3)C2)cc1
InChIInChI=1S/C27H28F3N5O2S.2C26H37N5O3S2/c1-3-23(36)32-21-11-9-19(10-12-21)25(37)35-13-5-8-22(17-35)33-26-31-15-24(38-26)34(2)16-18-6-4-7-20(14-18)27(28,29)30;2*1-5-21(32)29-18-10-8-17(9-11-18)24(33)31-12-6-7-19(15-31)30-25-28-14-23(36-25)35-16-22-27-13-20(34-22)26(2,3)4/h3-4,6-7,9-12,14-15,22H,1,5,8,13,16-17H2,2H3,(H,31,33)(H,32,36);2*5,13-14,17-19H,1,6-12,15-16H2,2-4H3,(H,28,30)(H,29,32)/t22-;2*17?,18?,19-/m111/s1
InChIKeyKOCJTVOUAULRAE-WIUJXUNPSA-N
XLogP15.61
TPSA278.29 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001607.11
LogP ≤ 515.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze bis(N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide);N-[4-[(3R)-3-[[5-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide with MolForge

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Related Compounds

N-[4-[(2S,5R)-5-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-methylpiperidine-1-carbonyl]phenyl]prop-2-enamide
CID 145749937
N-[4-[(2R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-methylpiperidine-1-carbonyl]phenyl]prop-2-enamide
CID 146646288
N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-2-fluorophenyl]prop-2-enamide
CID 146646573
N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 156011018
N-[4-[5-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-3,3-difluoropiperidine-1-carbonyl]phenyl]prop-2-enamide
CID 145749962
(E)-N-[4-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 137358236
N-[4-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-2-fluorophenyl]prop-2-enamide
CID 146646271
N-[4-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 146646272
(E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 137358233
N-[4-[(3R)-3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 137358255
N-[4-[3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 137358259
N-[4-[(3R)-3-[[5-[[5-(trifluoromethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 145749916

Frequently Asked Questions

What is the IUPAC name of bis(N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide);N-[4-[(3R)-3-[[5-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of bis(N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide);N-[4-[(3R)-3-[[5-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (CID 163716837) is bis(N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide);N-[4-[(3R)-3-[[5-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for bis(N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide);N-[4-[(3R)-3-[[5-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for bis(N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide);N-[4-[(3R)-3-[[5-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)NC1CCC(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)CC1.C=CC(=O)NC1CCC(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)CC1.C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(N(C)Cc4cccc(C(F)(F)F)c4)s3)C2)cc1.
What is the InChIKey of bis(N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide);N-[4-[(3R)-3-[[5-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is KOCJTVOUAULRAE-WIUJXUNPSA-N. The full InChI is InChI=1S/C27H28F3N5O2S.2C26H37N5O3S2/c1-3-23(36)32-21-11-9-19(10-12-21)25(37)35-13-5-8-22(17-35)33-26-31-15-24(38-26)34(2)16-18-6-4-7-20(14-18)27(28,29)30;2*1-5-21(32)29-18-10-8-17(9-11-18)24(33)31-12-6-7-19(15-31)30-25-28-14-23(36-25)35-16-22-27-13-20(34-22)26(2,3)4/h3-4,6-7,9-12,14-15,22H,1,5,8,13,16-17H2,2H3,(H,31,33)(H,32,36);2*5,13-14,17-19H,1,6-12,15-16H2,2-4H3,(H,28,30)(H,29,32)/t22-;2*17?,18?,19-/m111/s1.
What are the key properties of bis(N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide);N-[4-[(3R)-3-[[5-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
bis(N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide);N-[4-[(3R)-3-[[5-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 1607.11 g/mol, XLogP of 15.61, 24 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide);N-[4-[(3R)-3-[[5-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 163716837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).