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

C28H26N6O4S2 — CID 58190886

IUPACN-[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
SMILESCCCS(=O)(=O)N1CCc2nc(CC(=O)c3cccc4[nH]c(NC(=O)c5cc6ccccc6cn5)nc34)sc2C1
InChIInChI=1S/C28H26N6O4S2/c1-2-12-40(37,38)34-11-10-20-24(16-34)39-25(30-20)14-23(35)19-8-5-9-21-26(19)32-28(31-21)33-27(36)22-13-17-6-3-4-7-18(17)15-29-22/h3-9,13,15H,2,10-12,14,16H2,1H3,(H2,31,32,33,36)
InChIKeyNZVUVYDDLCEFEB-UHFFFAOYSA-N
MW574.69 g/mol
LogP4.34
Rot. Bonds8

About 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

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 (PubChem CID 58190886) has the molecular formula C28H26N6O4S2 and a molecular weight of 574.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID58190886
Molecular FormulaC28H26N6O4S2
Molecular Weight574.69 g/mol
Exact Mass574.15
IUPAC NameN-[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
SMILESCCCS(=O)(=O)N1CCc2nc(CC(=O)c3cccc4[nH]c(NC(=O)c5cc6ccccc6cn5)nc34)sc2C1
InChIInChI=1S/C28H26N6O4S2/c1-2-12-40(37,38)34-11-10-20-24(16-34)39-25(30-20)14-23(35)19-8-5-9-21-26(19)32-28(31-21)33-27(36)22-13-17-6-3-4-7-18(17)15-29-22/h3-9,13,15H,2,10-12,14,16H2,1H3,(H2,31,32,33,36)
InChIKeyNZVUVYDDLCEFEB-UHFFFAOYSA-N
XLogP4.34
TPSA138.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.69
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCS(=O)(=O)N1CCc2nc(CC(=O)c3cccc4[nH]c(NC(=O)c5cc6ccccc6cn5)nc34)sc2C1.
What is the InChIKey of 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?
The InChIKey is NZVUVYDDLCEFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O4S2/c1-2-12-40(37,38)34-11-10-20-24(16-34)39-25(30-20)14-23(35)19-8-5-9-21-26(19)32-28(31-21)33-27(36)22-13-17-6-3-4-7-18(17)15-29-22/h3-9,13,15H,2,10-12,14,16H2,1H3,(H2,31,32,33,36).
What are the key properties of 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?
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 has a molecular weight of 574.69 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58190886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).