N-[(1S,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide;hydrochloride

C25H30Cl2N6O3S — CID 67056619

IUPACN-[(1S,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide;hydrochloride
SMILESCN1Cc2nc(C(=O)N[C@H]3C[C@@H](C(=O)N(C)C)CCC3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1.Cl
InChIInChI=1S/C25H29ClN6O3S.ClH/c1-31(2)25(35)13-4-6-17(28-22(33)19-10-14-8-15(26)5-7-16(14)27-19)18(9-13)29-23(34)24-30-20-11-32(3)12-21(20)36-24;/h5,7-8,10,13,17-18,27H,4,6,9,11-12H2,1-3H3,(H,28,33)(H,29,34);1H/t13-,17?,18-;/m0./s1
InChIKeyPLSFPCPAFGTLDJ-OQOZBCQHSA-N
MW565.53 g/mol
LogP3.43
Rot. Bonds5

About N-[(1S,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide;hydrochloride

N-[(1S,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide;hydrochloride (PubChem CID 67056619) has the molecular formula C25H30Cl2N6O3S and a molecular weight of 565.53 g/mol. Its IUPAC name is N-[(1S,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(1S,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide;hydrochloride
PubChem CID67056619
Molecular FormulaC25H30Cl2N6O3S
Molecular Weight565.53 g/mol
Exact Mass564.15
IUPAC NameN-[(1S,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide;hydrochloride
SMILESCN1Cc2nc(C(=O)N[C@H]3C[C@@H](C(=O)N(C)C)CCC3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1.Cl
InChIInChI=1S/C25H29ClN6O3S.ClH/c1-31(2)25(35)13-4-6-17(28-22(33)19-10-14-8-15(26)5-7-16(14)27-19)18(9-13)29-23(34)24-30-20-11-32(3)12-21(20)36-24;/h5,7-8,10,13,17-18,27H,4,6,9,11-12H2,1-3H3,(H,28,33)(H,29,34);1H/t13-,17?,18-;/m0./s1
InChIKeyPLSFPCPAFGTLDJ-OQOZBCQHSA-N
XLogP3.43
TPSA110.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.53
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1S,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide;hydrochloride with MolForge

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Related Compounds

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
(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-[2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-[2-methoxyethyl(methyl)carbamoyl]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 77218810
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
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
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-[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-(dimethylcarbamoyl)cyclohexyl]-5-(1-hydroxy-2-methylpropan-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 58822123
N-[5-(dimethylcarbamoyl)-2-[(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 75041215
N-[(1R,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide;hydrochloride
CID 67056841
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
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

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide;hydrochloride?
The IUPAC name of N-[(1S,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide;hydrochloride (CID 67056619) is N-[(1S,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[(1S,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[(1S,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide;hydrochloride is CN1Cc2nc(C(=O)N[C@H]3C[C@@H](C(=O)N(C)C)CCC3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1.Cl.
What is the InChIKey of N-[(1S,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide;hydrochloride?
The InChIKey is PLSFPCPAFGTLDJ-OQOZBCQHSA-N. The full InChI is InChI=1S/C25H29ClN6O3S.ClH/c1-31(2)25(35)13-4-6-17(28-22(33)19-10-14-8-15(26)5-7-16(14)27-19)18(9-13)29-23(34)24-30-20-11-32(3)12-21(20)36-24;/h5,7-8,10,13,17-18,27H,4,6,9,11-12H2,1-3H3,(H,28,33)(H,29,34);1H/t13-,17?,18-;/m0./s1.
What are the key properties of N-[(1S,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide;hydrochloride?
N-[(1S,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide;hydrochloride has a molecular weight of 565.53 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide;hydrochloride is sourced from PubChem (CID 67056619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).