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

C27H31ClN6O3S — CID 44520920

IUPACN-[(1R,2S,5S)-2-[(6-chloroquinoline-2-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)c3ccc4cc(Cl)ccc4n3)sc2C1
InChIInChI=1S/C27H31ClN6O3S/c1-33(2)27(37)16-5-7-19(30-24(35)21-8-4-15-12-17(28)6-9-18(15)29-21)22(13-16)31-25(36)26-32-20-10-11-34(3)14-23(20)38-26/h4,6,8-9,12,16,19,22H,5,7,10-11,13-14H2,1-3H3,(H,30,35)(H,31,36)/t16-,19-,22+/m0/s1
InChIKeyNBYHGOPTYAMMNR-XWFZLUIHSA-N
MW555.10 g/mol
LogP3.12
Rot. Bonds5

About N-[(1R,2S,5S)-2-[(6-chloroquinoline-2-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-[(6-chloroquinoline-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (PubChem CID 44520920) has the molecular formula C27H31ClN6O3S and a molecular weight of 555.10 g/mol. Its IUPAC name is N-[(1R,2S,5S)-2-[(6-chloroquinoline-2-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-[(6-chloroquinoline-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
PubChem CID44520920
Molecular FormulaC27H31ClN6O3S
Molecular Weight555.10 g/mol
Exact Mass554.19
IUPAC NameN-[(1R,2S,5S)-2-[(6-chloroquinoline-2-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)c3ccc4cc(Cl)ccc4n3)sc2C1
InChIInChI=1S/C27H31ClN6O3S/c1-33(2)27(37)16-5-7-19(30-24(35)21-8-4-15-12-17(28)6-9-18(15)29-21)22(13-16)31-25(36)26-32-20-10-11-34(3)14-23(20)38-26/h4,6,8-9,12,16,19,22H,5,7,10-11,13-14H2,1-3H3,(H,30,35)(H,31,36)/t16-,19-,22+/m0/s1
InChIKeyNBYHGOPTYAMMNR-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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,5S)-2-[(6-chloroquinoline-2-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-[(6-chloroquinoline-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (CID 44520920) is N-[(1R,2S,5S)-2-[(6-chloroquinoline-2-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-[(6-chloroquinoline-2-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-[(6-chloroquinoline-2-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)c3ccc4cc(Cl)ccc4n3)sc2C1.
What is the InChIKey of N-[(1R,2S,5S)-2-[(6-chloroquinoline-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The InChIKey is NBYHGOPTYAMMNR-XWFZLUIHSA-N. The full InChI is InChI=1S/C27H31ClN6O3S/c1-33(2)27(37)16-5-7-19(30-24(35)21-8-4-15-12-17(28)6-9-18(15)29-21)22(13-16)31-25(36)26-32-20-10-11-34(3)14-23(20)38-26/h4,6,8-9,12,16,19,22H,5,7,10-11,13-14H2,1-3H3,(H,30,35)(H,31,36)/t16-,19-,22+/m0/s1.
What are the key properties of N-[(1R,2S,5S)-2-[(6-chloroquinoline-2-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-[(6-chloroquinoline-2-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-[(6-chloroquinoline-2-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 44520920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).