N-[4-[[5-[[(2S)-2,4-dimethoxycyclohexyl]methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide

C33H35N7O4S — CID 143293801

IUPACN-[4-[[5-[[(2S)-2,4-dimethoxycyclohexyl]methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESCOC1CCC(CN2CCc3nc(NC(=O)c4cccc5[nH]c(NC(=O)c6cc7ccccc7cn6)nc45)sc3C2)[C@@H](OC)C1
InChIInChI=1S/C33H35N7O4S/c1-43-22-11-10-21(27(15-22)44-2)17-40-13-12-24-28(18-40)45-33(36-24)39-30(41)23-8-5-9-25-29(23)37-32(35-25)38-31(42)26-14-19-6-3-4-7-20(19)16-34-26/h3-9,14,16,21-22,27H,10-13,15,17-18H2,1-2H3,(H,36,39,41)(H2,35,37,38,42)/t21?,22?,27-/m0/s1
InChIKeyFCHYBTQOSCZWNS-SRDVKXRDSA-N
MW625.76 g/mol
LogP5.26
Rot. Bonds8

About N-[4-[[5-[[(2S)-2,4-dimethoxycyclohexyl]methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide

N-[4-[[5-[[(2S)-2,4-dimethoxycyclohexyl]methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (PubChem CID 143293801) has the molecular formula C33H35N7O4S and a molecular weight of 625.76 g/mol. Its IUPAC name is N-[4-[[5-[[(2S)-2,4-dimethoxycyclohexyl]methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[5-[[(2S)-2,4-dimethoxycyclohexyl]methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
PubChem CID143293801
Molecular FormulaC33H35N7O4S
Molecular Weight625.76 g/mol
Exact Mass625.25
IUPAC NameN-[4-[[5-[[(2S)-2,4-dimethoxycyclohexyl]methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESCOC1CCC(CN2CCc3nc(NC(=O)c4cccc5[nH]c(NC(=O)c6cc7ccccc7cn6)nc45)sc3C2)[C@@H](OC)C1
InChIInChI=1S/C33H35N7O4S/c1-43-22-11-10-21(27(15-22)44-2)17-40-13-12-24-28(18-40)45-33(36-24)39-30(41)23-8-5-9-25-29(23)37-32(35-25)38-31(42)26-14-19-6-3-4-7-20(19)16-34-26/h3-9,14,16,21-22,27H,10-13,15,17-18H2,1-2H3,(H,36,39,41)(H2,35,37,38,42)/t21?,22?,27-/m0/s1
InChIKeyFCHYBTQOSCZWNS-SRDVKXRDSA-N
XLogP5.26
TPSA134.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.76
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[4-[[5-[[(2S)-2,4-dimethoxycyclohexyl]methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide with MolForge

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Related Compounds

N-[4-[[5-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026479
N-[4-[2-[5-(3,3-dimethylbutyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58190682
N-[4-[2-[5-(2-phenylethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58190831
N-[4-[2-(5-propylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58190886
N-[4-[[5-(cyclohexylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]-8,8a-dihydroisoquinoline-3-carboxamide
CID 163412144
2-amino-N-[5-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide
CID 87640312
2-amino-N-[5-(3,3-dimethylbutyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide
CID 87639848
[4-[[5-[(1-methylimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl] 1-carbamoylisoquinoline-3-carboxylate
CID 87332273
tert-butyl 2-[[3-[[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 66940265
2-amino-N-[5-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide
CID 87639426
2-amino-N-[5-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide
CID 87640076
2-amino-N-[5-(1H-imidazol-2-ylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide
CID 87638865

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-[[(2S)-2,4-dimethoxycyclohexyl]methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The IUPAC name of N-[4-[[5-[[(2S)-2,4-dimethoxycyclohexyl]methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (CID 143293801) is N-[4-[[5-[[(2S)-2,4-dimethoxycyclohexyl]methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[4-[[5-[[(2S)-2,4-dimethoxycyclohexyl]methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[4-[[5-[[(2S)-2,4-dimethoxycyclohexyl]methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is COC1CCC(CN2CCc3nc(NC(=O)c4cccc5[nH]c(NC(=O)c6cc7ccccc7cn6)nc45)sc3C2)[C@@H](OC)C1.
What is the InChIKey of N-[4-[[5-[[(2S)-2,4-dimethoxycyclohexyl]methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The InChIKey is FCHYBTQOSCZWNS-SRDVKXRDSA-N. The full InChI is InChI=1S/C33H35N7O4S/c1-43-22-11-10-21(27(15-22)44-2)17-40-13-12-24-28(18-40)45-33(36-24)39-30(41)23-8-5-9-25-29(23)37-32(35-25)38-31(42)26-14-19-6-3-4-7-20(19)16-34-26/h3-9,14,16,21-22,27H,10-13,15,17-18H2,1-2H3,(H,36,39,41)(H2,35,37,38,42)/t21?,22?,27-/m0/s1.
What are the key properties of N-[4-[[5-[[(2S)-2,4-dimethoxycyclohexyl]methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
N-[4-[[5-[[(2S)-2,4-dimethoxycyclohexyl]methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide has a molecular weight of 625.76 g/mol, XLogP of 5.26, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-[[(2S)-2,4-dimethoxycyclohexyl]methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 143293801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).