2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(6-carbamoyl-3-pyridinyl)methyl]-1,3-thiazole-4-carboxamide

C21H21N7O2S — CID 129052400

IUPAC2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(6-carbamoyl-3-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
SMILESNC(=O)c1ccc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)cn1
InChIInChI=1S/C21H21N7O2S/c22-20(29)16-6-5-13(9-24-16)10-25-21(30)17-12-31-19(28-17)7-8-23-11-18-26-14-3-1-2-4-15(14)27-18/h1-6,9,12,23H,7-8,10-11H2,(H2,22,29)(H,25,30)(H,26,27)
InChIKeyIVKMHAXTGHCVDQ-UHFFFAOYSA-N
MW435.51 g/mol
LogP1.78
Rot. Bonds9

About 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(6-carbamoyl-3-pyridinyl)methyl]-1,3-thiazole-4-carboxamide

2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(6-carbamoyl-3-pyridinyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 129052400) has the molecular formula C21H21N7O2S and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(6-carbamoyl-3-pyridinyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(6-carbamoyl-3-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID129052400
Molecular FormulaC21H21N7O2S
Molecular Weight435.51 g/mol
Exact Mass435.15
IUPAC Name2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(6-carbamoyl-3-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
SMILESNC(=O)c1ccc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)cn1
InChIInChI=1S/C21H21N7O2S/c22-20(29)16-6-5-13(9-24-16)10-25-21(30)17-12-31-19(28-17)7-8-23-11-18-26-14-3-1-2-4-15(14)27-18/h1-6,9,12,23H,7-8,10-11H2,(H2,22,29)(H,25,30)(H,26,27)
InChIKeyIVKMHAXTGHCVDQ-UHFFFAOYSA-N
XLogP1.78
TPSA138.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 51.78
H-Bond Donors ≤ 54
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-[(6-carbamoyl-3-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(6-carbamoyl-3-pyridinyl)methyl]-1,3-thiazole-4-carboxamide (CID 129052400) is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(6-carbamoyl-3-pyridinyl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(6-carbamoyl-3-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(6-carbamoyl-3-pyridinyl)methyl]-1,3-thiazole-4-carboxamide is NC(=O)c1ccc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)cn1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(6-carbamoyl-3-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is IVKMHAXTGHCVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2S/c22-20(29)16-6-5-13(9-24-16)10-25-21(30)17-12-31-19(28-17)7-8-23-11-18-26-14-3-1-2-4-15(14)27-18/h1-6,9,12,23H,7-8,10-11H2,(H2,22,29)(H,25,30)(H,26,27).
What are the key properties of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(6-carbamoyl-3-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(6-carbamoyl-3-pyridinyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 435.51 g/mol, XLogP of 1.78, 9 rotatable bonds, 4 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-[(6-carbamoyl-3-pyridinyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129052400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).