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

C25H30ClN7O3S — CID 44520907

IUPACN-[(1R,2S,5S)-2-[(7-chloroimidazo[1,2-a]pyridine-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)c3cn4ccc(Cl)cc4n3)sc2C1
InChIInChI=1S/C25H30ClN7O3S/c1-31(2)25(36)14-4-5-16(28-22(34)19-12-33-9-6-15(26)11-21(33)27-19)18(10-14)29-23(35)24-30-17-7-8-32(3)13-20(17)37-24/h6,9,11-12,14,16,18H,4-5,7-8,10,13H2,1-3H3,(H,28,34)(H,29,35)/t14-,16-,18+/m0/s1
InChIKeyBMQNRNJEGSOAQO-QILLFSRXSA-N
MW544.08 g/mol
LogP2.22
Rot. Bonds5

About N-[(1R,2S,5S)-2-[(7-chloroimidazo[1,2-a]pyridine-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-[(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (PubChem CID 44520907) has the molecular formula C25H30ClN7O3S and a molecular weight of 544.08 g/mol. Its IUPAC name is N-[(1R,2S,5S)-2-[(7-chloroimidazo[1,2-a]pyridine-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-[(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
PubChem CID44520907
Molecular FormulaC25H30ClN7O3S
Molecular Weight544.08 g/mol
Exact Mass543.18
IUPAC NameN-[(1R,2S,5S)-2-[(7-chloroimidazo[1,2-a]pyridine-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)c3cn4ccc(Cl)cc4n3)sc2C1
InChIInChI=1S/C25H30ClN7O3S/c1-31(2)25(36)14-4-5-16(28-22(34)19-12-33-9-6-15(26)11-21(33)27-19)18(10-14)29-23(35)24-30-17-7-8-32(3)13-20(17)37-24/h6,9,11-12,14,16,18H,4-5,7-8,10,13H2,1-3H3,(H,28,34)(H,29,35)/t14-,16-,18+/m0/s1
InChIKeyBMQNRNJEGSOAQO-QILLFSRXSA-N
XLogP2.22
TPSA111.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.08
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,5S)-2-[(7-chloroimidazo[1,2-a]pyridine-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-[(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (CID 44520907) is N-[(1R,2S,5S)-2-[(7-chloroimidazo[1,2-a]pyridine-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-[(7-chloroimidazo[1,2-a]pyridine-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-[(7-chloroimidazo[1,2-a]pyridine-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)c3cn4ccc(Cl)cc4n3)sc2C1.
What is the InChIKey of N-[(1R,2S,5S)-2-[(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The InChIKey is BMQNRNJEGSOAQO-QILLFSRXSA-N. The full InChI is InChI=1S/C25H30ClN7O3S/c1-31(2)25(36)14-4-5-16(28-22(34)19-12-33-9-6-15(26)11-21(33)27-19)18(10-14)29-23(35)24-30-17-7-8-32(3)13-20(17)37-24/h6,9,11-12,14,16,18H,4-5,7-8,10,13H2,1-3H3,(H,28,34)(H,29,35)/t14-,16-,18+/m0/s1.
What are the key properties of N-[(1R,2S,5S)-2-[(7-chloroimidazo[1,2-a]pyridine-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-[(7-chloroimidazo[1,2-a]pyridine-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 544.08 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,5S)-2-[(7-chloroimidazo[1,2-a]pyridine-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 44520907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).