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

C25H29FN6OS — CID 129052579

IUPAC2-[2-[2-(1H-benzimidazol-2-yl)ethyl-butylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCCCCN(CCc1nc2ccccc2[nH]1)CCc1nc(C(=O)NCc2ncccc2F)cs1
InChIInChI=1S/C25H29FN6OS/c1-2-3-13-32(14-10-23-29-19-8-4-5-9-20(19)30-23)15-11-24-31-22(17-34-24)25(33)28-16-21-18(26)7-6-12-27-21/h4-9,12,17H,2-3,10-11,13-16H2,1H3,(H,28,33)(H,29,30)
InChIKeyNPJUUMBIPLUQJB-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.37
Rot. Bonds12

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

2-[2-[2-(1H-benzimidazol-2-yl)ethyl-butylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 129052579) has the molecular formula C25H29FN6OS and a molecular weight of 480.61 g/mol. Its IUPAC name is 2-[2-[2-(1H-benzimidazol-2-yl)ethyl-butylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-[2-(1H-benzimidazol-2-yl)ethyl-butylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID129052579
Molecular FormulaC25H29FN6OS
Molecular Weight480.61 g/mol
Exact Mass480.21
IUPAC Name2-[2-[2-(1H-benzimidazol-2-yl)ethyl-butylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCCCCN(CCc1nc2ccccc2[nH]1)CCc1nc(C(=O)NCc2ncccc2F)cs1
InChIInChI=1S/C25H29FN6OS/c1-2-3-13-32(14-10-23-29-19-8-4-5-9-20(19)30-23)15-11-24-31-22(17-34-24)25(33)28-16-21-18(26)7-6-12-27-21/h4-9,12,17H,2-3,10-11,13-16H2,1H3,(H,28,33)(H,29,30)
InChIKeyNPJUUMBIPLUQJB-UHFFFAOYSA-N
XLogP4.37
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1H-benzimidazol-2-yl)ethyl-butylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[2-[2-(1H-benzimidazol-2-yl)ethyl-butylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide (CID 129052579) is 2-[2-[2-(1H-benzimidazol-2-yl)ethyl-butylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[2-[2-(1H-benzimidazol-2-yl)ethyl-butylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[2-[2-(1H-benzimidazol-2-yl)ethyl-butylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide is CCCCN(CCc1nc2ccccc2[nH]1)CCc1nc(C(=O)NCc2ncccc2F)cs1.
What is the InChIKey of 2-[2-[2-(1H-benzimidazol-2-yl)ethyl-butylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is NPJUUMBIPLUQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6OS/c1-2-3-13-32(14-10-23-29-19-8-4-5-9-20(19)30-23)15-11-24-31-22(17-34-24)25(33)28-16-21-18(26)7-6-12-27-21/h4-9,12,17H,2-3,10-11,13-16H2,1H3,(H,28,33)(H,29,30).
What are the key properties of 2-[2-[2-(1H-benzimidazol-2-yl)ethyl-butylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
2-[2-[2-(1H-benzimidazol-2-yl)ethyl-butylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 480.61 g/mol, XLogP of 4.37, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1H-benzimidazol-2-yl)ethyl-butylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129052579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).