tert-butyl (3R,4R)-4-[[3-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]-3-fluoropiperidine-1-carboxylate

C28H31ClFN5O4S — CID 139667109

IUPACtert-butyl (3R,4R)-4-[[3-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]-3-fluoropiperidine-1-carboxylate
SMILESCc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(C(=O)N[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@H]3F)c2)s1
InChIInChI=1S/C28H31ClFN5O4S/c1-16-7-5-10-19(29)23(16)34-25(37)22-14-31-26(40-22)32-18-9-6-8-17(13-18)24(36)33-21-11-12-35(15-20(21)30)27(38)39-28(2,3)4/h5-10,13-14,20-21H,11-12,15H2,1-4H3,(H,31,32)(H,33,36)(H,34,37)/t20-,21-/m1/s1
InChIKeyZNPCZRLCRBNWOX-NHCUHLMSSA-N
MW588.11 g/mol
LogP6.18
Rot. Bonds6

About tert-butyl (3R,4R)-4-[[3-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]-3-fluoropiperidine-1-carboxylate

tert-butyl (3R,4R)-4-[[3-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]-3-fluoropiperidine-1-carboxylate (PubChem CID 139667109) has the molecular formula C28H31ClFN5O4S and a molecular weight of 588.11 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-[[3-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-[[3-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]-3-fluoropiperidine-1-carboxylate
PubChem CID139667109
Molecular FormulaC28H31ClFN5O4S
Molecular Weight588.11 g/mol
Exact Mass587.18
IUPAC Nametert-butyl (3R,4R)-4-[[3-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]-3-fluoropiperidine-1-carboxylate
SMILESCc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(C(=O)N[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@H]3F)c2)s1
InChIInChI=1S/C28H31ClFN5O4S/c1-16-7-5-10-19(29)23(16)34-25(37)22-14-31-26(40-22)32-18-9-6-8-17(13-18)24(36)33-21-11-12-35(15-20(21)30)27(38)39-28(2,3)4/h5-10,13-14,20-21H,11-12,15H2,1-4H3,(H,31,32)(H,33,36)(H,34,37)/t20-,21-/m1/s1
InChIKeyZNPCZRLCRBNWOX-NHCUHLMSSA-N
XLogP6.18
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.11
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3R,4R)-4-[[3-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]-3-fluoropiperidine-1-carboxylate with MolForge

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Related Compounds

N-(2-chloro-6-methylphenyl)-2-[3-[[(3S,4R)-3-fluoropiperidin-4-yl]carbamoyl]anilino]-1,3-thiazole-5-carboxamide
CID 135354024
tert-butyl (3S,4R)-4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate
CID 154077993
N-(2-chloro-6-methylphenyl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide
CID 11269410
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;ethane
CID 144752979
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 168942925
tert-butyl 4-[[3-(2-chlorophenoxy)-2,2-dimethylpropanoyl]amino]-3-fluoropiperidine-1-carboxylate
CID 175540045
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(methylideneamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 143223112
N-(3-methylphenyl)-2-[3-(piperidin-4-ylcarbamoyl)anilino]-1,3-thiazole-5-carboxamide
CID 135354009
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 75989634
tert-butyl 3-[(2-chloro-6-methylanilino)methyl]piperidine-1-carboxylate
CID 103759250
N-(2-chloro-6-methylphenyl)-2-[[6-[(3S)-1-prop-2-enoylpiperidin-3-yl]oxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
CID 155757674
2-[[4-(2-but-2-ynoylhydrazinyl)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
CID 131989268

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-[[3-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-4-[[3-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]-3-fluoropiperidine-1-carboxylate (CID 139667109) is tert-butyl (3R,4R)-4-[[3-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-4-[[3-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-4-[[3-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]-3-fluoropiperidine-1-carboxylate is Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(C(=O)N[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@H]3F)c2)s1.
What is the InChIKey of tert-butyl (3R,4R)-4-[[3-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]-3-fluoropiperidine-1-carboxylate?
The InChIKey is ZNPCZRLCRBNWOX-NHCUHLMSSA-N. The full InChI is InChI=1S/C28H31ClFN5O4S/c1-16-7-5-10-19(29)23(16)34-25(37)22-14-31-26(40-22)32-18-9-6-8-17(13-18)24(36)33-21-11-12-35(15-20(21)30)27(38)39-28(2,3)4/h5-10,13-14,20-21H,11-12,15H2,1-4H3,(H,31,32)(H,33,36)(H,34,37)/t20-,21-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-4-[[3-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]-3-fluoropiperidine-1-carboxylate?
tert-butyl (3R,4R)-4-[[3-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]-3-fluoropiperidine-1-carboxylate has a molecular weight of 588.11 g/mol, XLogP of 6.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-4-[[3-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 139667109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).