N-[4-(3,4-dihydro-2H-thiopyran-6-ylmethylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide;ethane

C28H33N5O2S — CID 143294037

IUPACN-[4-(3,4-dihydro-2H-thiopyran-6-ylmethylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide;ethane
SMILESCC.CC.O=C(Nc1nc2c(C(=O)NCC3=CCCCS3)cccc2[nH]1)c1cc2ccccc2cn1
InChIInChI=1S/C24H21N5O2S.2C2H6/c30-22(26-14-17-8-3-4-11-32-17)18-9-5-10-19-21(18)28-24(27-19)29-23(31)20-12-15-6-1-2-7-16(15)13-25-20;2*1-2/h1-2,5-10,12-13H,3-4,11,14H2,(H,26,30)(H2,27,28,29,31);2*1-2H3
InChIKeyNGAGNZSVUYIEMM-UHFFFAOYSA-N
MW503.67 g/mol
LogP6.56
Rot. Bonds5

About N-[4-(3,4-dihydro-2H-thiopyran-6-ylmethylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide;ethane

N-[4-(3,4-dihydro-2H-thiopyran-6-ylmethylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide;ethane (PubChem CID 143294037) has the molecular formula C28H33N5O2S and a molecular weight of 503.67 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-2H-thiopyran-6-ylmethylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide;ethane.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-2H-thiopyran-6-ylmethylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide;ethane
PubChem CID143294037
Molecular FormulaC28H33N5O2S
Molecular Weight503.67 g/mol
Exact Mass503.24
IUPAC NameN-[4-(3,4-dihydro-2H-thiopyran-6-ylmethylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide;ethane
SMILESCC.CC.O=C(Nc1nc2c(C(=O)NCC3=CCCCS3)cccc2[nH]1)c1cc2ccccc2cn1
InChIInChI=1S/C24H21N5O2S.2C2H6/c30-22(26-14-17-8-3-4-11-32-17)18-9-5-10-19-21(18)28-24(27-19)29-23(31)20-12-15-6-1-2-7-16(15)13-25-20;2*1-2/h1-2,5-10,12-13H,3-4,11,14H2,(H,26,30)(H2,27,28,29,31);2*1-2H3
InChIKeyNGAGNZSVUYIEMM-UHFFFAOYSA-N
XLogP6.56
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.67
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[4-(3,4-dihydro-2H-thiopyran-6-ylmethylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-2H-thiopyran-6-ylmethylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide;ethane?
The IUPAC name of N-[4-(3,4-dihydro-2H-thiopyran-6-ylmethylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide;ethane (CID 143294037) is N-[4-(3,4-dihydro-2H-thiopyran-6-ylmethylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide;ethane.
What is the SMILES notation for N-[4-(3,4-dihydro-2H-thiopyran-6-ylmethylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide;ethane?
The canonical SMILES for N-[4-(3,4-dihydro-2H-thiopyran-6-ylmethylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide;ethane is CC.CC.O=C(Nc1nc2c(C(=O)NCC3=CCCCS3)cccc2[nH]1)c1cc2ccccc2cn1.
What is the InChIKey of N-[4-(3,4-dihydro-2H-thiopyran-6-ylmethylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide;ethane?
The InChIKey is NGAGNZSVUYIEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2S.2C2H6/c30-22(26-14-17-8-3-4-11-32-17)18-9-5-10-19-21(18)28-24(27-19)29-23(31)20-12-15-6-1-2-7-16(15)13-25-20;2*1-2/h1-2,5-10,12-13H,3-4,11,14H2,(H,26,30)(H2,27,28,29,31);2*1-2H3.
What are the key properties of N-[4-(3,4-dihydro-2H-thiopyran-6-ylmethylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide;ethane?
N-[4-(3,4-dihydro-2H-thiopyran-6-ylmethylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide;ethane has a molecular weight of 503.67 g/mol, XLogP of 6.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-2H-thiopyran-6-ylmethylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide;ethane is sourced from PubChem (CID 143294037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).