2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-(2-methyl-1,3-thiazol-5-yl)benzamide

C28H28FN3OS — CID 140778974

IUPAC2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-(2-methyl-1,3-thiazol-5-yl)benzamide
SMILESCc1ncc(-c2ccc(C(N)=O)c([C@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)c2)s1
InChIInChI=1S/C28H28FN3OS/c1-16(24-13-20(7-9-23(24)28(30)33)27-15-32-17(2)34-27)18-3-5-19(6-4-18)22-11-12-31-26-10-8-21(29)14-25(22)26/h7-16,18-19H,3-6H2,1-2H3,(H2,30,33)/t16-,18?,19?/m1/s1
InChIKeyULSQEJZBQGHPJW-IPJUCJBFSA-N
MW473.62 g/mol
LogP6.98
Rot. Bonds5

About 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-(2-methyl-1,3-thiazol-5-yl)benzamide

2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-(2-methyl-1,3-thiazol-5-yl)benzamide (PubChem CID 140778974) has the molecular formula C28H28FN3OS and a molecular weight of 473.62 g/mol. Its IUPAC name is 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-(2-methyl-1,3-thiazol-5-yl)benzamide.

Molecular Properties

Compound Name2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-(2-methyl-1,3-thiazol-5-yl)benzamide
PubChem CID140778974
Molecular FormulaC28H28FN3OS
Molecular Weight473.62 g/mol
Exact Mass473.19
IUPAC Name2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-(2-methyl-1,3-thiazol-5-yl)benzamide
SMILESCc1ncc(-c2ccc(C(N)=O)c([C@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)c2)s1
InChIInChI=1S/C28H28FN3OS/c1-16(24-13-20(7-9-23(24)28(30)33)27-15-32-17(2)34-27)18-3-5-19(6-4-18)22-11-12-31-26-10-8-21(29)14-25(22)26/h7-16,18-19H,3-6H2,1-2H3,(H2,30,33)/t16-,18?,19?/m1/s1
InChIKeyULSQEJZBQGHPJW-IPJUCJBFSA-N
XLogP6.98
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-(2-methyl-1,3-thiazol-5-yl)benzamide with MolForge

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Related Compounds

Pyrrolidin-1-yl-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone
CID 57394197
N-ethyl-N-methyl-4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]benzamide
CID 57397762
Azetidin-1-yl-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone
CID 57399428
N,N-dimethyl-4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]benzamide
CID 57399429
N,N-diethyl-4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]benzamide
CID 57395962
(4-Methylpiperazin-1-yl)-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone
CID 57400481
N-[[(2S,3R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-methylpiperidin-2-yl]methyl]quinoline-8-carboxamide
CID 70681619
N-[[1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 70683740
N-[[(2S)-4,4-difluoro-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 70683743
N-[[(2S,3R)-3-methyl-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 70685887
US10266491, Example 157
CID 130362402
2-(2,5-dimethylphenyl)-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 1261317

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-(2-methyl-1,3-thiazol-5-yl)benzamide?
The IUPAC name of 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-(2-methyl-1,3-thiazol-5-yl)benzamide (CID 140778974) is 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-(2-methyl-1,3-thiazol-5-yl)benzamide.
What is the SMILES notation for 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-(2-methyl-1,3-thiazol-5-yl)benzamide?
The canonical SMILES for 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-(2-methyl-1,3-thiazol-5-yl)benzamide is Cc1ncc(-c2ccc(C(N)=O)c([C@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)c2)s1.
What is the InChIKey of 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-(2-methyl-1,3-thiazol-5-yl)benzamide?
The InChIKey is ULSQEJZBQGHPJW-IPJUCJBFSA-N. The full InChI is InChI=1S/C28H28FN3OS/c1-16(24-13-20(7-9-23(24)28(30)33)27-15-32-17(2)34-27)18-3-5-19(6-4-18)22-11-12-31-26-10-8-21(29)14-25(22)26/h7-16,18-19H,3-6H2,1-2H3,(H2,30,33)/t16-,18?,19?/m1/s1.
What are the key properties of 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-(2-methyl-1,3-thiazol-5-yl)benzamide?
2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-(2-methyl-1,3-thiazol-5-yl)benzamide has a molecular weight of 473.62 g/mol, XLogP of 6.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-(2-methyl-1,3-thiazol-5-yl)benzamide is sourced from PubChem (CID 140778974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).