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

C20H19ClN6OS — CID 129052762

IUPAC2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-chloro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ncccc1Cl)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C20H19ClN6OS/c21-13-4-3-8-23-16(13)10-24-20(28)17-12-29-19(27-17)7-9-22-11-18-25-14-5-1-2-6-15(14)26-18/h1-6,8,12,22H,7,9-11H2,(H,24,28)(H,25,26)
InChIKeyQWRABIBEWZGTNK-UHFFFAOYSA-N
MW426.93 g/mol
LogP3.33
Rot. Bonds8

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

2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-chloro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 129052762) has the molecular formula C20H19ClN6OS and a molecular weight of 426.93 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-chloro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-chloro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID129052762
Molecular FormulaC20H19ClN6OS
Molecular Weight426.93 g/mol
Exact Mass426.10
IUPAC Name2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-chloro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ncccc1Cl)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C20H19ClN6OS/c21-13-4-3-8-23-16(13)10-24-20(28)17-12-29-19(27-17)7-9-22-11-18-25-14-5-1-2-6-15(14)26-18/h1-6,8,12,22H,7,9-11H2,(H,24,28)(H,25,26)
InChIKeyQWRABIBEWZGTNK-UHFFFAOYSA-N
XLogP3.33
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-chloro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-chloro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide (CID 129052762) is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-chloro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-chloro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-chloro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide is O=C(NCc1ncccc1Cl)c1csc(CCNCc2nc3ccccc3[nH]2)n1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-chloro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is QWRABIBEWZGTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6OS/c21-13-4-3-8-23-16(13)10-24-20(28)17-12-29-19(27-17)7-9-22-11-18-25-14-5-1-2-6-15(14)26-18/h1-6,8,12,22H,7,9-11H2,(H,24,28)(H,25,26).
What are the key properties of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-chloro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-chloro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 426.93 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-chloro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129052762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).