2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(5-methoxy-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide

C21H22N6O2S — CID 129052573

IUPAC2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(5-methoxy-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)nc1
InChIInChI=1S/C21H22N6O2S/c1-29-15-7-6-14(23-11-15)10-24-21(28)18-13-30-20(27-18)8-9-22-12-19-25-16-4-2-3-5-17(16)26-19/h2-7,11,13,22H,8-10,12H2,1H3,(H,24,28)(H,25,26)
InChIKeyXMSVEIIPMXKOIP-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.69
Rot. Bonds9

About 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(5-methoxy-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide

2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(5-methoxy-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 129052573) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(5-methoxy-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(5-methoxy-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID129052573
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC Name2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(5-methoxy-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)nc1
InChIInChI=1S/C21H22N6O2S/c1-29-15-7-6-14(23-11-15)10-24-21(28)18-13-30-20(27-18)8-9-22-12-19-25-16-4-2-3-5-17(16)26-19/h2-7,11,13,22H,8-10,12H2,1H3,(H,24,28)(H,25,26)
InChIKeyXMSVEIIPMXKOIP-UHFFFAOYSA-N
XLogP2.69
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.69
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-[(5-methoxy-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(5-methoxy-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide (CID 129052573) is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(5-methoxy-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(5-methoxy-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(5-methoxy-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide is COc1ccc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)nc1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(5-methoxy-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is XMSVEIIPMXKOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-29-15-7-6-14(23-11-15)10-24-21(28)18-13-30-20(27-18)8-9-22-12-19-25-16-4-2-3-5-17(16)26-19/h2-7,11,13,22H,8-10,12H2,1H3,(H,24,28)(H,25,26).
What are the key properties of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(5-methoxy-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(5-methoxy-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 2.69, 9 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-[(5-methoxy-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129052573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).