N-(3a,7a-dihydro-1H-benzimidazol-2-ylmethyl)-5-isoquinolin-6-yl-1,3,4-thiadiazol-2-amine

C19H16N6S — CID 71035825

IUPACN-(3a,7a-dihydro-1H-benzimidazol-2-ylmethyl)-5-isoquinolin-6-yl-1,3,4-thiadiazol-2-amine
SMILESC1=CC2N=C(CNc3nnc(-c4ccc5cnccc5c4)s3)NC2C=C1
InChIInChI=1S/C19H16N6S/c1-2-4-16-15(3-1)22-17(23-16)11-21-19-25-24-18(26-19)13-5-6-14-10-20-8-7-12(14)9-13/h1-10,15-16H,11H2,(H,21,25)(H,22,23)
InChIKeyCTOTXQVFFMBUHC-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.03
Rot. Bonds4

About N-(3a,7a-dihydro-1H-benzimidazol-2-ylmethyl)-5-isoquinolin-6-yl-1,3,4-thiadiazol-2-amine

N-(3a,7a-dihydro-1H-benzimidazol-2-ylmethyl)-5-isoquinolin-6-yl-1,3,4-thiadiazol-2-amine (PubChem CID 71035825) has the molecular formula C19H16N6S and a molecular weight of 360.45 g/mol. Its IUPAC name is N-(3a,7a-dihydro-1H-benzimidazol-2-ylmethyl)-5-isoquinolin-6-yl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(3a,7a-dihydro-1H-benzimidazol-2-ylmethyl)-5-isoquinolin-6-yl-1,3,4-thiadiazol-2-amine
PubChem CID71035825
Molecular FormulaC19H16N6S
Molecular Weight360.45 g/mol
Exact Mass360.12
IUPAC NameN-(3a,7a-dihydro-1H-benzimidazol-2-ylmethyl)-5-isoquinolin-6-yl-1,3,4-thiadiazol-2-amine
SMILESC1=CC2N=C(CNc3nnc(-c4ccc5cnccc5c4)s3)NC2C=C1
InChIInChI=1S/C19H16N6S/c1-2-4-16-15(3-1)22-17(23-16)11-21-19-25-24-18(26-19)13-5-6-14-10-20-8-7-12(14)9-13/h1-10,15-16H,11H2,(H,21,25)(H,22,23)
InChIKeyCTOTXQVFFMBUHC-UHFFFAOYSA-N
XLogP3.03
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(3a,7a-dihydro-1H-benzimidazol-2-ylmethyl)-5-isoquinolin-6-yl-1,3,4-thiadiazol-2-amine 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-(3a,7a-dihydro-1H-benzimidazol-2-ylmethyl)-5-isoquinolin-6-yl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(3a,7a-dihydro-1H-benzimidazol-2-ylmethyl)-5-isoquinolin-6-yl-1,3,4-thiadiazol-2-amine (CID 71035825) is N-(3a,7a-dihydro-1H-benzimidazol-2-ylmethyl)-5-isoquinolin-6-yl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(3a,7a-dihydro-1H-benzimidazol-2-ylmethyl)-5-isoquinolin-6-yl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(3a,7a-dihydro-1H-benzimidazol-2-ylmethyl)-5-isoquinolin-6-yl-1,3,4-thiadiazol-2-amine is C1=CC2N=C(CNc3nnc(-c4ccc5cnccc5c4)s3)NC2C=C1.
What is the InChIKey of N-(3a,7a-dihydro-1H-benzimidazol-2-ylmethyl)-5-isoquinolin-6-yl-1,3,4-thiadiazol-2-amine?
The InChIKey is CTOTXQVFFMBUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6S/c1-2-4-16-15(3-1)22-17(23-16)11-21-19-25-24-18(26-19)13-5-6-14-10-20-8-7-12(14)9-13/h1-10,15-16H,11H2,(H,21,25)(H,22,23).
What are the key properties of N-(3a,7a-dihydro-1H-benzimidazol-2-ylmethyl)-5-isoquinolin-6-yl-1,3,4-thiadiazol-2-amine?
N-(3a,7a-dihydro-1H-benzimidazol-2-ylmethyl)-5-isoquinolin-6-yl-1,3,4-thiadiazol-2-amine has a molecular weight of 360.45 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3a,7a-dihydro-1H-benzimidazol-2-ylmethyl)-5-isoquinolin-6-yl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 71035825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).