N-(2-chloro-6-methylphenyl)-2-[3-[[(3S,4R)-3-fluoropiperidin-4-yl]carbamoyl]anilino]-1,3-thiazole-5-carboxamide

C23H23ClFN5O2S — CID 135354024

IUPACN-(2-chloro-6-methylphenyl)-2-[3-[[(3S,4R)-3-fluoropiperidin-4-yl]carbamoyl]anilino]-1,3-thiazole-5-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(C(=O)N[C@@H]3CCNC[C@@H]3F)c2)s1
InChIInChI=1S/C23H23ClFN5O2S/c1-13-4-2-7-16(24)20(13)30-22(32)19-12-27-23(33-19)28-15-6-3-5-14(10-15)21(31)29-18-8-9-26-11-17(18)25/h2-7,10,12,17-18,26H,8-9,11H2,1H3,(H,27,28)(H,29,31)(H,30,32)/t17-,18+/m0/s1
InChIKeyRRUBGRARVNLPQT-ZWKOTPCHSA-N
MW487.99 g/mol
LogP4.53
Rot. Bonds6

About N-(2-chloro-6-methylphenyl)-2-[3-[[(3S,4R)-3-fluoropiperidin-4-yl]carbamoyl]anilino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[3-[[(3S,4R)-3-fluoropiperidin-4-yl]carbamoyl]anilino]-1,3-thiazole-5-carboxamide (PubChem CID 135354024) has the molecular formula C23H23ClFN5O2S and a molecular weight of 487.99 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[3-[[(3S,4R)-3-fluoropiperidin-4-yl]carbamoyl]anilino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[3-[[(3S,4R)-3-fluoropiperidin-4-yl]carbamoyl]anilino]-1,3-thiazole-5-carboxamide
PubChem CID135354024
Molecular FormulaC23H23ClFN5O2S
Molecular Weight487.99 g/mol
Exact Mass487.12
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[3-[[(3S,4R)-3-fluoropiperidin-4-yl]carbamoyl]anilino]-1,3-thiazole-5-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(C(=O)N[C@@H]3CCNC[C@@H]3F)c2)s1
InChIInChI=1S/C23H23ClFN5O2S/c1-13-4-2-7-16(24)20(13)30-22(32)19-12-27-23(33-19)28-15-6-3-5-14(10-15)21(31)29-18-8-9-26-11-17(18)25/h2-7,10,12,17-18,26H,8-9,11H2,1H3,(H,27,28)(H,29,31)(H,30,32)/t17-,18+/m0/s1
InChIKeyRRUBGRARVNLPQT-ZWKOTPCHSA-N
XLogP4.53
TPSA95.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.99
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-(3-methylphenyl)-2-[3-(piperidin-4-ylcarbamoyl)anilino]-1,3-thiazole-5-carboxamide
CID 135354009
2-[(3S)-1-[3-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]benzoyl]pyrrolidin-3-yl]acetic acid
CID 135353988
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-(methylamino)-1,3-thiazole-5-carboxamide;propane
CID 144756148
N-(2-chloro-6-methylphenyl)-2-[(4-phenyl-6-piperazin-1-yl-1,3,5-triazin-2-yl)amino]-1,3-thiazole-5-carboxamide
CID 88917076
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(methylideneamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 143223112
N-(2-chloro-6-methylphenyl)-2-[(2-methyl-6-propylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide
CID 167200469
N-(2-chloro-6-methylphenyl)-2-(3-methylsulfonyl-5-morpholin-4-ylanilino)-1,3-thiazole-5-carboxamide
CID 127053595
N-(2-chloro-6-methylphenyl)-2-[(2-methyl-6-piperazin-4-id-1-ylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide;vanadium
CID 172602783
N-(2-chloro-6-methylphenyl)-2-[[4-cyclopropyl-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide
CID 88917062
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 75989634

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[3-[[(3S,4R)-3-fluoropiperidin-4-yl]carbamoyl]anilino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[3-[[(3S,4R)-3-fluoropiperidin-4-yl]carbamoyl]anilino]-1,3-thiazole-5-carboxamide (CID 135354024) is N-(2-chloro-6-methylphenyl)-2-[3-[[(3S,4R)-3-fluoropiperidin-4-yl]carbamoyl]anilino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[3-[[(3S,4R)-3-fluoropiperidin-4-yl]carbamoyl]anilino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[3-[[(3S,4R)-3-fluoropiperidin-4-yl]carbamoyl]anilino]-1,3-thiazole-5-carboxamide is Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(C(=O)N[C@@H]3CCNC[C@@H]3F)c2)s1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[3-[[(3S,4R)-3-fluoropiperidin-4-yl]carbamoyl]anilino]-1,3-thiazole-5-carboxamide?
The InChIKey is RRUBGRARVNLPQT-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H23ClFN5O2S/c1-13-4-2-7-16(24)20(13)30-22(32)19-12-27-23(33-19)28-15-6-3-5-14(10-15)21(31)29-18-8-9-26-11-17(18)25/h2-7,10,12,17-18,26H,8-9,11H2,1H3,(H,27,28)(H,29,31)(H,30,32)/t17-,18+/m0/s1.
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[3-[[(3S,4R)-3-fluoropiperidin-4-yl]carbamoyl]anilino]-1,3-thiazole-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[3-[[(3S,4R)-3-fluoropiperidin-4-yl]carbamoyl]anilino]-1,3-thiazole-5-carboxamide has a molecular weight of 487.99 g/mol, XLogP of 4.53, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[3-[[(3S,4R)-3-fluoropiperidin-4-yl]carbamoyl]anilino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 135354024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).