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

C24H27N7O2S — CID 129052844

IUPAC2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ccnc(N2CCOCC2)c1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C24H27N7O2S/c32-24(27-14-17-5-8-26-22(13-17)31-9-11-33-12-10-31)20-16-34-23(30-20)6-7-25-15-21-28-18-3-1-2-4-19(18)29-21/h1-5,8,13,16,25H,6-7,9-12,14-15H2,(H,27,32)(H,28,29)
InChIKeyYONKYGGAIAVJKV-UHFFFAOYSA-N
MW477.59 g/mol
LogP2.51
Rot. Bonds9

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

2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 129052844) has the molecular formula C24H27N7O2S and a molecular weight of 477.59 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID129052844
Molecular FormulaC24H27N7O2S
Molecular Weight477.59 g/mol
Exact Mass477.19
IUPAC Name2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ccnc(N2CCOCC2)c1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C24H27N7O2S/c32-24(27-14-17-5-8-26-22(13-17)31-9-11-33-12-10-31)20-16-34-23(30-20)6-7-25-15-21-28-18-3-1-2-4-19(18)29-21/h1-5,8,13,16,25H,6-7,9-12,14-15H2,(H,27,32)(H,28,29)
InChIKeyYONKYGGAIAVJKV-UHFFFAOYSA-N
XLogP2.51
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[(2-morpholin-4-yl-4-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-1,3-thiazole-4-carboxamide (CID 129052844) is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-1,3-thiazole-4-carboxamide is O=C(NCc1ccnc(N2CCOCC2)c1)c1csc(CCNCc2nc3ccccc3[nH]2)n1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is YONKYGGAIAVJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2S/c32-24(27-14-17-5-8-26-22(13-17)31-9-11-33-12-10-31)20-16-34-23(30-20)6-7-25-15-21-28-18-3-1-2-4-19(18)29-21/h1-5,8,13,16,25H,6-7,9-12,14-15H2,(H,27,32)(H,28,29).
What are the key properties of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 477.59 g/mol, XLogP of 2.51, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129052844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).