N-[(1R,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

C25H29ClN6O3S — CID 44520930

IUPACN-[(1R,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
SMILESCN1Cc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CCC3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIInChI=1S/C25H29ClN6O3S/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)/t13-,17?,18+/m0/s1
InChIKeyAURBUEBIALGLQY-DOBMPVPNSA-N
MW529.07 g/mol
LogP3.01
Rot. Bonds5

About N-[(1R,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

N-[(1R,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 (PubChem CID 44520930) has the molecular formula C25H29ClN6O3S and a molecular weight of 529.07 g/mol. Its IUPAC name is N-[(1R,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.

Molecular Properties

Compound NameN-[(1R,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
PubChem CID44520930
Molecular FormulaC25H29ClN6O3S
Molecular Weight529.07 g/mol
Exact Mass528.17
IUPAC NameN-[(1R,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
SMILESCN1Cc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CCC3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIInChI=1S/C25H29ClN6O3S/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)/t13-,17?,18+/m0/s1
InChIKeyAURBUEBIALGLQY-DOBMPVPNSA-N
XLogP3.01
TPSA110.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.07
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1R,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,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?
The IUPAC name of N-[(1R,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 (CID 44520930) is N-[(1R,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.
What is the SMILES notation for N-[(1R,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?
The canonical SMILES for N-[(1R,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 is CN1Cc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CCC3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1.
What is the InChIKey of N-[(1R,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?
The InChIKey is AURBUEBIALGLQY-DOBMPVPNSA-N. The full InChI is InChI=1S/C25H29ClN6O3S/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)/t13-,17?,18+/m0/s1.
What are the key properties of N-[(1R,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?
N-[(1R,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 has a molecular weight of 529.07 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,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 is sourced from PubChem (CID 44520930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).