N-[(1R,2S,5S)-5-(tert-butylcarbamoyl)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride

C28H36Cl2N6O3S — CID 67187113

IUPACN-[(1R,2S,5S)-5-(tert-butylcarbamoyl)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
SMILESCN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)NC(C)(C)C)CCC3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1.Cl
InChIInChI=1S/C28H35ClN6O3S.ClH/c1-28(2,3)34-24(36)15-5-7-19(31-25(37)22-13-16-11-17(29)6-8-18(16)30-22)21(12-15)32-26(38)27-33-20-9-10-35(4)14-23(20)39-27;/h6,8,11,13,15,19,21,30H,5,7,9-10,12,14H2,1-4H3,(H,31,37)(H,32,38)(H,34,36);1H/t15-,19?,21+;/m0./s1
InChIKeyMLBAHPNFZAXQOF-MRRNNLFJSA-N
MW607.61 g/mol
LogP4.30
Rot. Bonds5

About N-[(1R,2S,5S)-5-(tert-butylcarbamoyl)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride

N-[(1R,2S,5S)-5-(tert-butylcarbamoyl)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride (PubChem CID 67187113) has the molecular formula C28H36Cl2N6O3S and a molecular weight of 607.61 g/mol. Its IUPAC name is N-[(1R,2S,5S)-5-(tert-butylcarbamoyl)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(1R,2S,5S)-5-(tert-butylcarbamoyl)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
PubChem CID67187113
Molecular FormulaC28H36Cl2N6O3S
Molecular Weight607.61 g/mol
Exact Mass606.19
IUPAC NameN-[(1R,2S,5S)-5-(tert-butylcarbamoyl)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
SMILESCN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)NC(C)(C)C)CCC3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1.Cl
InChIInChI=1S/C28H35ClN6O3S.ClH/c1-28(2,3)34-24(36)15-5-7-19(31-25(37)22-13-16-11-17(29)6-8-18(16)30-22)21(12-15)32-26(38)27-33-20-9-10-35(4)14-23(20)39-27;/h6,8,11,13,15,19,21,30H,5,7,9-10,12,14H2,1-4H3,(H,31,37)(H,32,38)(H,34,36);1H/t15-,19?,21+;/m0./s1
InChIKeyMLBAHPNFZAXQOF-MRRNNLFJSA-N
XLogP4.30
TPSA119.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.61
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(1R,2S,5S)-5-(tert-butylcarbamoyl)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride with MolForge

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Related Compounds

N-[2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(cyclopropylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 77218681
N-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(cyclopropylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 58822108
(1S,3S,4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid;hydrochloride
CID 68909325
N-[(1S,2R,5R)-5-carbamoyl-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 68907650
methyl 3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylate
CID 68909321
N-[(1R,2S,5S)-5-carbamoyl-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 58822171
3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 68909554
N-[(1R,2S,5S)-5-butanoyl-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 58208868
N-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(2-cyclopropylacetyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 58208873
N-[5-amino-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 68548371
N-[(1R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-4-(dimethylcarbamoyl)cyclopentyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 70376085
N-[(1S,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cycloheptyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 68907725

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,5S)-5-(tert-butylcarbamoyl)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride?
The IUPAC name of N-[(1R,2S,5S)-5-(tert-butylcarbamoyl)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride (CID 67187113) is N-[(1R,2S,5S)-5-(tert-butylcarbamoyl)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[(1R,2S,5S)-5-(tert-butylcarbamoyl)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride?
The canonical SMILES for N-[(1R,2S,5S)-5-(tert-butylcarbamoyl)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride is CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)NC(C)(C)C)CCC3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1.Cl.
What is the InChIKey of N-[(1R,2S,5S)-5-(tert-butylcarbamoyl)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride?
The InChIKey is MLBAHPNFZAXQOF-MRRNNLFJSA-N. The full InChI is InChI=1S/C28H35ClN6O3S.ClH/c1-28(2,3)34-24(36)15-5-7-19(31-25(37)22-13-16-11-17(29)6-8-18(16)30-22)21(12-15)32-26(38)27-33-20-9-10-35(4)14-23(20)39-27;/h6,8,11,13,15,19,21,30H,5,7,9-10,12,14H2,1-4H3,(H,31,37)(H,32,38)(H,34,36);1H/t15-,19?,21+;/m0./s1.
What are the key properties of N-[(1R,2S,5S)-5-(tert-butylcarbamoyl)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride?
N-[(1R,2S,5S)-5-(tert-butylcarbamoyl)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride has a molecular weight of 607.61 g/mol, XLogP of 4.30, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,5S)-5-(tert-butylcarbamoyl)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride is sourced from PubChem (CID 67187113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).