2-[(3-amino-1-thiophen-3-ylpropyl)amino]-6-(5,6-dimethoxybenzimidazol-1-yl)pyridine-3-carboxamide

C22H24N6O3S — CID 168991294

IUPAC2-[(3-amino-1-thiophen-3-ylpropyl)amino]-6-(5,6-dimethoxybenzimidazol-1-yl)pyridine-3-carboxamide
SMILESCOc1cc2ncn(-c3ccc(C(N)=O)c(NC(CCN)c4ccsc4)n3)c2cc1OC
InChIInChI=1S/C22H24N6O3S/c1-30-18-9-16-17(10-19(18)31-2)28(12-25-16)20-4-3-14(21(24)29)22(27-20)26-15(5-7-23)13-6-8-32-11-13/h3-4,6,8-12,15H,5,7,23H2,1-2H3,(H2,24,29)(H,26,27)
InChIKeyDNKJWTDFPIZFNK-UHFFFAOYSA-N
MW452.54 g/mol
LogP3.10
Rot. Bonds9

About 2-[(3-amino-1-thiophen-3-ylpropyl)amino]-6-(5,6-dimethoxybenzimidazol-1-yl)pyridine-3-carboxamide

2-[(3-amino-1-thiophen-3-ylpropyl)amino]-6-(5,6-dimethoxybenzimidazol-1-yl)pyridine-3-carboxamide (PubChem CID 168991294) has the molecular formula C22H24N6O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is 2-[(3-amino-1-thiophen-3-ylpropyl)amino]-6-(5,6-dimethoxybenzimidazol-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(3-amino-1-thiophen-3-ylpropyl)amino]-6-(5,6-dimethoxybenzimidazol-1-yl)pyridine-3-carboxamide
PubChem CID168991294
Molecular FormulaC22H24N6O3S
Molecular Weight452.54 g/mol
Exact Mass452.16
IUPAC Name2-[(3-amino-1-thiophen-3-ylpropyl)amino]-6-(5,6-dimethoxybenzimidazol-1-yl)pyridine-3-carboxamide
SMILESCOc1cc2ncn(-c3ccc(C(N)=O)c(NC(CCN)c4ccsc4)n3)c2cc1OC
InChIInChI=1S/C22H24N6O3S/c1-30-18-9-16-17(10-19(18)31-2)28(12-25-16)20-4-3-14(21(24)29)22(27-20)26-15(5-7-23)13-6-8-32-11-13/h3-4,6,8-12,15H,5,7,23H2,1-2H3,(H2,24,29)(H,26,27)
InChIKeyDNKJWTDFPIZFNK-UHFFFAOYSA-N
XLogP3.10
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-1-thiophen-3-ylpropyl)amino]-6-(5,6-dimethoxybenzimidazol-1-yl)pyridine-3-carboxamide?
The IUPAC name of 2-[(3-amino-1-thiophen-3-ylpropyl)amino]-6-(5,6-dimethoxybenzimidazol-1-yl)pyridine-3-carboxamide (CID 168991294) is 2-[(3-amino-1-thiophen-3-ylpropyl)amino]-6-(5,6-dimethoxybenzimidazol-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[(3-amino-1-thiophen-3-ylpropyl)amino]-6-(5,6-dimethoxybenzimidazol-1-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-[(3-amino-1-thiophen-3-ylpropyl)amino]-6-(5,6-dimethoxybenzimidazol-1-yl)pyridine-3-carboxamide is COc1cc2ncn(-c3ccc(C(N)=O)c(NC(CCN)c4ccsc4)n3)c2cc1OC.
What is the InChIKey of 2-[(3-amino-1-thiophen-3-ylpropyl)amino]-6-(5,6-dimethoxybenzimidazol-1-yl)pyridine-3-carboxamide?
The InChIKey is DNKJWTDFPIZFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3S/c1-30-18-9-16-17(10-19(18)31-2)28(12-25-16)20-4-3-14(21(24)29)22(27-20)26-15(5-7-23)13-6-8-32-11-13/h3-4,6,8-12,15H,5,7,23H2,1-2H3,(H2,24,29)(H,26,27).
What are the key properties of 2-[(3-amino-1-thiophen-3-ylpropyl)amino]-6-(5,6-dimethoxybenzimidazol-1-yl)pyridine-3-carboxamide?
2-[(3-amino-1-thiophen-3-ylpropyl)amino]-6-(5,6-dimethoxybenzimidazol-1-yl)pyridine-3-carboxamide has a molecular weight of 452.54 g/mol, XLogP of 3.10, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-1-thiophen-3-ylpropyl)amino]-6-(5,6-dimethoxybenzimidazol-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 168991294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).