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

C27H31ClN6O3S — CID 44520921

IUPACN-[(1R,2S,5S)-2-[(7-chloroisoquinoline-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)c3cc4ccc(Cl)cc4cn3)sc2C1
InChIInChI=1S/C27H31ClN6O3S/c1-33(2)27(37)16-5-7-19(30-24(35)22-11-15-4-6-18(28)10-17(15)13-29-22)21(12-16)31-25(36)26-32-20-8-9-34(3)14-23(20)38-26/h4,6,10-11,13,16,19,21H,5,7-9,12,14H2,1-3H3,(H,30,35)(H,31,36)/t16-,19-,21+/m0/s1
InChIKeyXSJTYAFJNMRVBR-NBHGPNQESA-N
MW555.10 g/mol
LogP3.12
Rot. Bonds5

About N-[(1R,2S,5S)-2-[(7-chloroisoquinoline-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-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (PubChem CID 44520921) has the molecular formula C27H31ClN6O3S and a molecular weight of 555.10 g/mol. Its IUPAC name is N-[(1R,2S,5S)-2-[(7-chloroisoquinoline-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-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
PubChem CID44520921
Molecular FormulaC27H31ClN6O3S
Molecular Weight555.10 g/mol
Exact Mass554.19
IUPAC NameN-[(1R,2S,5S)-2-[(7-chloroisoquinoline-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)c3cc4ccc(Cl)cc4cn3)sc2C1
InChIInChI=1S/C27H31ClN6O3S/c1-33(2)27(37)16-5-7-19(30-24(35)22-11-15-4-6-18(28)10-17(15)13-29-22)21(12-16)31-25(36)26-32-20-8-9-34(3)14-23(20)38-26/h4,6,10-11,13,16,19,21H,5,7-9,12,14H2,1-3H3,(H,30,35)(H,31,36)/t16-,19-,21+/m0/s1
InChIKeyXSJTYAFJNMRVBR-NBHGPNQESA-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-[(7-chloroisoquinoline-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-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (CID 44520921) is N-[(1R,2S,5S)-2-[(7-chloroisoquinoline-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-chloroisoquinoline-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-chloroisoquinoline-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)c3cc4ccc(Cl)cc4cn3)sc2C1.
What is the InChIKey of N-[(1R,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The InChIKey is XSJTYAFJNMRVBR-NBHGPNQESA-N. The full InChI is InChI=1S/C27H31ClN6O3S/c1-33(2)27(37)16-5-7-19(30-24(35)22-11-15-4-6-18(28)10-17(15)13-29-22)21(12-16)31-25(36)26-32-20-8-9-34(3)14-23(20)38-26/h4,6,10-11,13,16,19,21H,5,7-9,12,14H2,1-3H3,(H,30,35)(H,31,36)/t16-,19-,21+/m0/s1.
What are the key properties of N-[(1R,2S,5S)-2-[(7-chloroisoquinoline-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-chloroisoquinoline-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-chloroisoquinoline-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 44520921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).