N-[(1S,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide

C26H29ClN6O3S — CID 67056845

IUPACN-[(1S,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide
SMILESCN1Cc2nc(C(=O)N[C@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4ccc(Cl)cc4cn3)sc2C1
InChIInChI=1S/C26H29ClN6O3S/c1-32(2)26(36)15-5-7-18(29-23(34)20-9-14-4-6-17(27)8-16(14)11-28-20)19(10-15)30-24(35)25-31-21-12-33(3)13-22(21)37-25/h4,6,8-9,11,15,18-19H,5,7,10,12-13H2,1-3H3,(H,29,34)(H,30,35)/t15-,18-,19-/m0/s1
InChIKeyGZCKMZURFJCTJE-SNRMKQJTSA-N
MW541.08 g/mol
LogP3.08
Rot. Bonds5

About N-[(1S,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide

N-[(1S,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide (PubChem CID 67056845) has the molecular formula C26H29ClN6O3S and a molecular weight of 541.08 g/mol. Its IUPAC name is N-[(1S,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide
PubChem CID67056845
Molecular FormulaC26H29ClN6O3S
Molecular Weight541.08 g/mol
Exact Mass540.17
IUPAC NameN-[(1S,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide
SMILESCN1Cc2nc(C(=O)N[C@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4ccc(Cl)cc4cn3)sc2C1
InChIInChI=1S/C26H29ClN6O3S/c1-32(2)26(36)15-5-7-18(29-23(34)20-9-14-4-6-17(27)8-16(14)11-28-20)19(10-15)30-24(35)25-31-21-12-33(3)13-22(21)37-25/h4,6,8-9,11,15,18-19H,5,7,10,12-13H2,1-3H3,(H,29,34)(H,30,35)/t15-,18-,19-/m0/s1
InChIKeyGZCKMZURFJCTJE-SNRMKQJTSA-N
XLogP3.08
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.08
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(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
N'-(4-chlorophenyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide
CID 59677114
N-[(1R,2S,5S)-2-[(7-chlorocinnoline-3-carbothioyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 87508748
N-[(1R,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 70895931
N'-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride
CID 162337713
N-[(1R,2S,5S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 66966774
N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 67056636
N'-(4-chloro-2-pyridinyl)-N-[4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide
CID 176537521
N-[(1R,2S,5S)-5-(dimethylcarbamoyl)-2-[(7-methylisoquinoline-3-carbonyl)amino]cyclohexyl]-4,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2-carboxamide
CID 142197715
N-[(1R,2S,5S)-2-[[2-(4-chloro-2-fluoroanilino)acetyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 67056524
N-[(1R,2S,5S)-2-[(6-chloro-4-oxo-1,3-dihydrocinnoline-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 67056393

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide?
The IUPAC name of N-[(1S,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide (CID 67056845) is N-[(1S,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide.
What is the SMILES notation for N-[(1S,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide?
The canonical SMILES for N-[(1S,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide is CN1Cc2nc(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-[(1S,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide?
The InChIKey is GZCKMZURFJCTJE-SNRMKQJTSA-N. The full InChI is InChI=1S/C26H29ClN6O3S/c1-32(2)26(36)15-5-7-18(29-23(34)20-9-14-4-6-17(27)8-16(14)11-28-20)19(10-15)30-24(35)25-31-21-12-33(3)13-22(21)37-25/h4,6,8-9,11,15,18-19H,5,7,10,12-13H2,1-3H3,(H,29,34)(H,30,35)/t15-,18-,19-/m0/s1.
What are the key properties of N-[(1S,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide?
N-[(1S,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide has a molecular weight of 541.08 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide is sourced from PubChem (CID 67056845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).