N-[[(2S)-4,4-difluoro-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide

C27H24F2N4O2S — CID 70683743

IUPACN-[[(2S)-4,4-difluoro-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
SMILESCc1nc(-c2ccccc2)c(C(=O)N2CCC(F)(F)C[C@H]2CNC(=O)c2cccc3cccnc23)s1
InChIInChI=1S/C27H24F2N4O2S/c1-17-32-23(19-7-3-2-4-8-19)24(36-17)26(35)33-14-12-27(28,29)15-20(33)16-31-25(34)21-11-5-9-18-10-6-13-30-22(18)21/h2-11,13,20H,12,14-16H2,1H3,(H,31,34)/t20-/m0/s1
InChIKeyPBDFCTXWCIUFCB-FQEVSTJZSA-N
MW506.58 g/mol
LogP5.34
Rot. Bonds5

About N-[[(2S)-4,4-difluoro-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide

N-[[(2S)-4,4-difluoro-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide (PubChem CID 70683743) has the molecular formula C27H24F2N4O2S and a molecular weight of 506.58 g/mol. Its IUPAC name is N-[[(2S)-4,4-difluoro-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-4,4-difluoro-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
PubChem CID70683743
Molecular FormulaC27H24F2N4O2S
Molecular Weight506.58 g/mol
Exact Mass506.16
IUPAC NameN-[[(2S)-4,4-difluoro-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
SMILESCc1nc(-c2ccccc2)c(C(=O)N2CCC(F)(F)C[C@H]2CNC(=O)c2cccc3cccnc23)s1
InChIInChI=1S/C27H24F2N4O2S/c1-17-32-23(19-7-3-2-4-8-19)24(36-17)26(35)33-14-12-27(28,29)15-20(33)16-31-25(34)21-11-5-9-18-10-6-13-30-22(18)21/h2-11,13,20H,12,14-16H2,1H3,(H,31,34)/t20-/m0/s1
InChIKeyPBDFCTXWCIUFCB-FQEVSTJZSA-N
XLogP5.34
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.58
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Azd-7268
CID 24772484
7-[(4-Methylpiperazin-1-yl)carbonyl]-3-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]-1,2-dihydroquinolin-2-one
CID 10194805
7-(Piperidin-1-ylcarbonyl)-3-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]-1,2-dihydroquinolin-2-one
CID 22638596
N-[2-(dimethylamino)ethyl]-N-ethyl-2-oxo-3-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]-1,2-dihydroquinoline-7-carboxamide
CID 23527337
cis-1,2-Diaminocyclohexane derivative, 5d
CID 44520922
Capzimin
CID 126599606
4-methyl-N-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-1,3-thiazole-5-carboxamide
CID 49850569
(4-Methyl-1,3-thiazol-5-yl)-[4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone
CID 56668893
Pyrrolidin-1-yl-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone
CID 57394197
Morpholin-4-yl-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone
CID 57395267
N,N-diethyl-4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]benzamide
CID 57395962
N-ethyl-N-methyl-4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]benzamide
CID 57397762

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-4,4-difluoro-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?
The IUPAC name of N-[[(2S)-4,4-difluoro-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide (CID 70683743) is N-[[(2S)-4,4-difluoro-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide.
What is the SMILES notation for N-[[(2S)-4,4-difluoro-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?
The canonical SMILES for N-[[(2S)-4,4-difluoro-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide is Cc1nc(-c2ccccc2)c(C(=O)N2CCC(F)(F)C[C@H]2CNC(=O)c2cccc3cccnc23)s1.
What is the InChIKey of N-[[(2S)-4,4-difluoro-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?
The InChIKey is PBDFCTXWCIUFCB-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H24F2N4O2S/c1-17-32-23(19-7-3-2-4-8-19)24(36-17)26(35)33-14-12-27(28,29)15-20(33)16-31-25(34)21-11-5-9-18-10-6-13-30-22(18)21/h2-11,13,20H,12,14-16H2,1H3,(H,31,34)/t20-/m0/s1.
What are the key properties of N-[[(2S)-4,4-difluoro-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?
N-[[(2S)-4,4-difluoro-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide has a molecular weight of 506.58 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-4,4-difluoro-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide is sourced from PubChem (CID 70683743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).