2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-methylimidazol-4-yl)methyl]-1,3-thiazole-4-carboxamide

C19H21N7OS — CID 129052240

IUPAC2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-methylimidazol-4-yl)methyl]-1,3-thiazole-4-carboxamide
SMILESCn1cncc1CNC(=O)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C19H21N7OS/c1-26-12-21-8-13(26)9-22-19(27)16-11-28-18(25-16)6-7-20-10-17-23-14-4-2-3-5-15(14)24-17/h2-5,8,11-12,20H,6-7,9-10H2,1H3,(H,22,27)(H,23,24)
InChIKeyXNPVDCOHONBENW-UHFFFAOYSA-N
MW395.49 g/mol
LogP2.02
Rot. Bonds8

About 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-methylimidazol-4-yl)methyl]-1,3-thiazole-4-carboxamide

2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-methylimidazol-4-yl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 129052240) has the molecular formula C19H21N7OS and a molecular weight of 395.49 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-methylimidazol-4-yl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-methylimidazol-4-yl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID129052240
Molecular FormulaC19H21N7OS
Molecular Weight395.49 g/mol
Exact Mass395.15
IUPAC Name2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-methylimidazol-4-yl)methyl]-1,3-thiazole-4-carboxamide
SMILESCn1cncc1CNC(=O)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C19H21N7OS/c1-26-12-21-8-13(26)9-22-19(27)16-11-28-18(25-16)6-7-20-10-17-23-14-4-2-3-5-15(14)24-17/h2-5,8,11-12,20H,6-7,9-10H2,1H3,(H,22,27)(H,23,24)
InChIKeyXNPVDCOHONBENW-UHFFFAOYSA-N
XLogP2.02
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-methylimidazol-4-yl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-methylimidazol-4-yl)methyl]-1,3-thiazole-4-carboxamide (CID 129052240) is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-methylimidazol-4-yl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-methylimidazol-4-yl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-methylimidazol-4-yl)methyl]-1,3-thiazole-4-carboxamide is Cn1cncc1CNC(=O)c1csc(CCNCc2nc3ccccc3[nH]2)n1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-methylimidazol-4-yl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is XNPVDCOHONBENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7OS/c1-26-12-21-8-13(26)9-22-19(27)16-11-28-18(25-16)6-7-20-10-17-23-14-4-2-3-5-15(14)24-17/h2-5,8,11-12,20H,6-7,9-10H2,1H3,(H,22,27)(H,23,24).
What are the key properties of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-methylimidazol-4-yl)methyl]-1,3-thiazole-4-carboxamide?
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-methylimidazol-4-yl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 395.49 g/mol, XLogP of 2.02, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-methylimidazol-4-yl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129052240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).