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

C35H32N6O3S — CID 58190680

IUPACN-[4-[2-[5-[(4-propan-2-yloxyphenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESCC(C)Oc1ccc(CN2CCc3nc(CC(=O)c4cccc5[nH]c(NC(=O)c6cc7ccccc7cn6)nc45)sc3C2)cc1
InChIInChI=1S/C35H32N6O3S/c1-21(2)44-25-12-10-22(11-13-25)19-41-15-14-27-31(20-41)45-32(37-27)17-30(42)26-8-5-9-28-33(26)39-35(38-28)40-34(43)29-16-23-6-3-4-7-24(23)18-36-29/h3-13,16,18,21H,14-15,17,19-20H2,1-2H3,(H2,38,39,40,43)
InChIKeySOEMAAHFPYCEGL-UHFFFAOYSA-N
MW616.75 g/mol
LogP6.59
Rot. Bonds9

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

N-[4-[2-[5-[(4-propan-2-yloxyphenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (PubChem CID 58190680) has the molecular formula C35H32N6O3S and a molecular weight of 616.75 g/mol. Its IUPAC name is N-[4-[2-[5-[(4-propan-2-yloxyphenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[5-[(4-propan-2-yloxyphenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
PubChem CID58190680
Molecular FormulaC35H32N6O3S
Molecular Weight616.75 g/mol
Exact Mass616.23
IUPAC NameN-[4-[2-[5-[(4-propan-2-yloxyphenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESCC(C)Oc1ccc(CN2CCc3nc(CC(=O)c4cccc5[nH]c(NC(=O)c6cc7ccccc7cn6)nc45)sc3C2)cc1
InChIInChI=1S/C35H32N6O3S/c1-21(2)44-25-12-10-22(11-13-25)19-41-15-14-27-31(20-41)45-32(37-27)17-30(42)26-8-5-9-28-33(26)39-35(38-28)40-34(43)29-16-23-6-3-4-7-24(23)18-36-29/h3-13,16,18,21H,14-15,17,19-20H2,1-2H3,(H2,38,39,40,43)
InChIKeySOEMAAHFPYCEGL-UHFFFAOYSA-N
XLogP6.59
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.75
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-ylquinolin-3-yl)-1,3-thiazole-4-carboxamide
CID 59331996
N-[4-[2-[5-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58190889
2-[2-(difluoromethyl)-4-(2-morpholin-4-ylethoxy)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 58278843
2-[4-(3-hydroxypropoxy)-2-(trifluoromethyl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 89113043
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(6-piperazin-1-yl-3-pyridinyl)-1H-benzimidazole-4-carboxamide
CID 53476058
N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide
CID 58026343
6-cyclopentyloxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026353
N-[4-[[5-[(4-propan-2-yloxyphenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026365
6-butoxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026370
N-[4-[[5-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026400
6-isopropoxy-isoquinoline-3-carboxylic acid [4-(1H-imidazol-2-ylcarbamoyl)-1H-benzoimidazol-2-yl]-amide
CID 58026407
6-ethoxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026413

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[5-[(4-propan-2-yloxyphenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The IUPAC name of N-[4-[2-[5-[(4-propan-2-yloxyphenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (CID 58190680) is N-[4-[2-[5-[(4-propan-2-yloxyphenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[4-[2-[5-[(4-propan-2-yloxyphenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[4-[2-[5-[(4-propan-2-yloxyphenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is CC(C)Oc1ccc(CN2CCc3nc(CC(=O)c4cccc5[nH]c(NC(=O)c6cc7ccccc7cn6)nc45)sc3C2)cc1.
What is the InChIKey of N-[4-[2-[5-[(4-propan-2-yloxyphenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The InChIKey is SOEMAAHFPYCEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N6O3S/c1-21(2)44-25-12-10-22(11-13-25)19-41-15-14-27-31(20-41)45-32(37-27)17-30(42)26-8-5-9-28-33(26)39-35(38-28)40-34(43)29-16-23-6-3-4-7-24(23)18-36-29/h3-13,16,18,21H,14-15,17,19-20H2,1-2H3,(H2,38,39,40,43).
What are the key properties of N-[4-[2-[5-[(4-propan-2-yloxyphenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
N-[4-[2-[5-[(4-propan-2-yloxyphenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide has a molecular weight of 616.75 g/mol, XLogP of 6.59, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[5-[(4-propan-2-yloxyphenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 58190680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).