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

C34H31N7O3S — CID 58026365

IUPACN-[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
SMILESCC(C)Oc1ccc(CN2CCc3nc(NC(=O)c4cccc5[nH]c(NC(=O)c6cc7ccccc7cn6)nc45)sc3C2)cc1
InChIInChI=1S/C34H31N7O3S/c1-20(2)44-24-12-10-21(11-13-24)18-41-15-14-26-29(19-41)45-34(37-26)40-31(42)25-8-5-9-27-30(25)38-33(36-27)39-32(43)28-16-22-6-3-4-7-23(22)17-35-28/h3-13,16-17,20H,14-15,18-19H2,1-2H3,(H,37,40,42)(H2,36,38,39,43)
InChIKeyAOVWDVKWLPZEQX-UHFFFAOYSA-N
MW617.74 g/mol
LogP6.42
Rot. Bonds8

About 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

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 (PubChem CID 58026365) has the molecular formula C34H31N7O3S and a molecular weight of 617.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID58026365
Molecular FormulaC34H31N7O3S
Molecular Weight617.74 g/mol
Exact Mass617.22
IUPAC NameN-[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
SMILESCC(C)Oc1ccc(CN2CCc3nc(NC(=O)c4cccc5[nH]c(NC(=O)c6cc7ccccc7cn6)nc45)sc3C2)cc1
InChIInChI=1S/C34H31N7O3S/c1-20(2)44-24-12-10-21(11-13-24)18-41-15-14-26-29(19-41)45-34(37-26)40-31(42)25-8-5-9-27-30(25)38-33(36-27)39-32(43)28-16-22-6-3-4-7-23(22)17-35-28/h3-13,16-17,20H,14-15,18-19H2,1-2H3,(H,37,40,42)(H2,36,38,39,43)
InChIKeyAOVWDVKWLPZEQX-UHFFFAOYSA-N
XLogP6.42
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.74
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Oc1ccc(CN2CCc3nc(NC(=O)c4cccc5[nH]c(NC(=O)c6cc7ccccc7cn6)nc45)sc3C2)cc1.
What is the InChIKey of 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?
The InChIKey is AOVWDVKWLPZEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N7O3S/c1-20(2)44-24-12-10-21(11-13-24)18-41-15-14-26-29(19-41)45-34(37-26)40-31(42)25-8-5-9-27-30(25)38-33(36-27)39-32(43)28-16-22-6-3-4-7-23(22)17-35-28/h3-13,16-17,20H,14-15,18-19H2,1-2H3,(H,37,40,42)(H2,36,38,39,43).
What are the key properties of 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?
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 has a molecular weight of 617.74 g/mol, XLogP of 6.42, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58026365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).