N-[(1R,2S,5S)-2-[(7-chloroquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

C27H31ClN6O3S — CID 44520922

IUPACN-[(1R,2S,5S)-2-[(7-chloroquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
SMILESCN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cnc4cc(Cl)ccc4c3)sc2C1
InChIInChI=1S/C27H31ClN6O3S/c1-33(2)27(37)16-5-7-19(30-24(35)17-10-15-4-6-18(28)12-21(15)29-13-17)22(11-16)31-25(36)26-32-20-8-9-34(3)14-23(20)38-26/h4,6,10,12-13,16,19,22H,5,7-9,11,14H2,1-3H3,(H,30,35)(H,31,36)/t16-,19-,22+/m0/s1
InChIKeyNKXJYUGBJUKWKU-XWFZLUIHSA-N
MW555.10 g/mol
LogP3.12
Rot. Bonds5

About N-[(1R,2S,5S)-2-[(7-chloroquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

N-[(1R,2S,5S)-2-[(7-chloroquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (PubChem CID 44520922) has the molecular formula C27H31ClN6O3S and a molecular weight of 555.10 g/mol. Its IUPAC name is N-[(1R,2S,5S)-2-[(7-chloroquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S,5S)-2-[(7-chloroquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
PubChem CID44520922
Molecular FormulaC27H31ClN6O3S
Molecular Weight555.10 g/mol
Exact Mass554.19
IUPAC NameN-[(1R,2S,5S)-2-[(7-chloroquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
SMILESCN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cnc4cc(Cl)ccc4c3)sc2C1
InChIInChI=1S/C27H31ClN6O3S/c1-33(2)27(37)16-5-7-19(30-24(35)17-10-15-4-6-18(28)12-21(15)29-13-17)22(11-16)31-25(36)26-32-20-8-9-34(3)14-23(20)38-26/h4,6,10,12-13,16,19,22H,5,7-9,11,14H2,1-3H3,(H,30,35)(H,31,36)/t16-,19-,22+/m0/s1
InChIKeyNKXJYUGBJUKWKU-XWFZLUIHSA-N
XLogP3.12
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.10
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1R,2S,5S)-2-[(7-chloroquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide with MolForge

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Related Compounds

N-((1R,2S,5S)-2-(5-Chloro-1H-indole-2-carboxamido)-5-(dimethylcarbamoyl)cyclohexyl)-5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-C]pyridine-2-carboxamide
CID 9808346
cis-1,2-Diaminocyclohexane derivative, 5h
CID 16661109
cis-1,2-Diaminocyclohexane derivative, 8n
CID 16660962
cis-1,2-Diaminocyclohexane derivative, 5f
CID 16660966
1-{[2-(5-chlorothiophen-2-yl)-1,3-thiazol-5-yl]methyl}-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801019
cis-1,2-Diaminocyclohexane derivative, 8l
CID 44520917
cis-1,2-Diaminocyclohexane derivative, 5c
CID 44520921
7-chloro-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{[(5-methyl-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl)carbonyl]amino}cyclohexyl]isoquinoline-3-carboxamide
CID 44520929
cis-1,2-Diaminocyclohexane derivative, 8f
CID 44520911
cis-1,2-Diaminocyclohexane derivative, 5i
CID 44520925
cis-1,2-Diaminocyclohexane derivative, 5b
CID 44520920
N-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(ethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 9984838

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,5S)-2-[(7-chloroquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The IUPAC name of N-[(1R,2S,5S)-2-[(7-chloroquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (CID 44520922) is N-[(1R,2S,5S)-2-[(7-chloroquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[(1R,2S,5S)-2-[(7-chloroquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The canonical SMILES for N-[(1R,2S,5S)-2-[(7-chloroquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cnc4cc(Cl)ccc4c3)sc2C1.
What is the InChIKey of N-[(1R,2S,5S)-2-[(7-chloroquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The InChIKey is NKXJYUGBJUKWKU-XWFZLUIHSA-N. The full InChI is InChI=1S/C27H31ClN6O3S/c1-33(2)27(37)16-5-7-19(30-24(35)17-10-15-4-6-18(28)12-21(15)29-13-17)22(11-16)31-25(36)26-32-20-8-9-34(3)14-23(20)38-26/h4,6,10,12-13,16,19,22H,5,7-9,11,14H2,1-3H3,(H,30,35)(H,31,36)/t16-,19-,22+/m0/s1.
What are the key properties of N-[(1R,2S,5S)-2-[(7-chloroquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
N-[(1R,2S,5S)-2-[(7-chloroquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide has a molecular weight of 555.10 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,5S)-2-[(7-chloroquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 44520922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).