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

C26H30ClN7O4S — CID 135857416

IUPACN-[(1R,2S,5S)-2-[(6-chloro-4-oxo-3H-quinazoline-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)c3nc4ccc(Cl)cc4c(=O)[nH]3)sc2C1
InChIInChI=1S/C26H30ClN7O4S/c1-33(2)26(38)13-4-6-17(29-23(36)21-28-16-7-5-14(27)11-15(16)22(35)32-21)19(10-13)30-24(37)25-31-18-8-9-34(3)12-20(18)39-25/h5,7,11,13,17,19H,4,6,8-10,12H2,1-3H3,(H,29,36)(H,30,37)(H,28,32,35)/t13-,17-,19+/m0/s1
InChIKeyJXTLYYJGXOUZGB-SOVGHPHASA-N
MW572.09 g/mol
LogP1.81
Rot. Bonds5

About N-[(1R,2S,5S)-2-[(6-chloro-4-oxo-3H-quinazoline-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-chloro-4-oxo-3H-quinazoline-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (PubChem CID 135857416) has the molecular formula C26H30ClN7O4S and a molecular weight of 572.09 g/mol. Its IUPAC name is N-[(1R,2S,5S)-2-[(6-chloro-4-oxo-3H-quinazoline-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-chloro-4-oxo-3H-quinazoline-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
PubChem CID135857416
Molecular FormulaC26H30ClN7O4S
Molecular Weight572.09 g/mol
Exact Mass571.18
IUPAC NameN-[(1R,2S,5S)-2-[(6-chloro-4-oxo-3H-quinazoline-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)c3nc4ccc(Cl)cc4c(=O)[nH]3)sc2C1
InChIInChI=1S/C26H30ClN7O4S/c1-33(2)26(38)13-4-6-17(29-23(36)21-28-16-7-5-14(27)11-15(16)22(35)32-21)19(10-13)30-24(37)25-31-18-8-9-34(3)12-20(18)39-25/h5,7,11,13,17,19H,4,6,8-10,12H2,1-3H3,(H,29,36)(H,30,37)(H,28,32,35)/t13-,17-,19+/m0/s1
InChIKeyJXTLYYJGXOUZGB-SOVGHPHASA-N
XLogP1.81
TPSA140.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.09
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(1R,2S,5S)-2-[(6-chloro-4-oxo-3H-quinazoline-2-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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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,5S)-2-[(6-chloro-4-oxo-3H-quinazoline-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-chloro-4-oxo-3H-quinazoline-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (CID 135857416) is N-[(1R,2S,5S)-2-[(6-chloro-4-oxo-3H-quinazoline-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-chloro-4-oxo-3H-quinazoline-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-chloro-4-oxo-3H-quinazoline-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)c3nc4ccc(Cl)cc4c(=O)[nH]3)sc2C1.
What is the InChIKey of N-[(1R,2S,5S)-2-[(6-chloro-4-oxo-3H-quinazoline-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The InChIKey is JXTLYYJGXOUZGB-SOVGHPHASA-N. The full InChI is InChI=1S/C26H30ClN7O4S/c1-33(2)26(38)13-4-6-17(29-23(36)21-28-16-7-5-14(27)11-15(16)22(35)32-21)19(10-13)30-24(37)25-31-18-8-9-34(3)12-20(18)39-25/h5,7,11,13,17,19H,4,6,8-10,12H2,1-3H3,(H,29,36)(H,30,37)(H,28,32,35)/t13-,17-,19+/m0/s1.
What are the key properties of N-[(1R,2S,5S)-2-[(6-chloro-4-oxo-3H-quinazoline-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-chloro-4-oxo-3H-quinazoline-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 572.09 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,5S)-2-[(6-chloro-4-oxo-3H-quinazoline-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 135857416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).