2-[3-(1H-benzimidazol-2-ylamino)propyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide

C20H19FN6OS — CID 129052098

IUPAC2-[3-(1H-benzimidazol-2-ylamino)propyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ncccc1F)c1csc(CCCNc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C20H19FN6OS/c21-13-5-3-9-22-16(13)11-24-19(28)17-12-29-18(25-17)8-4-10-23-20-26-14-6-1-2-7-15(14)27-20/h1-3,5-7,9,12H,4,8,10-11H2,(H,24,28)(H2,23,26,27)
InChIKeyUUPYLRCFRJWIGO-UHFFFAOYSA-N
MW410.48 g/mol
LogP3.53
Rot. Bonds8

About 2-[3-(1H-benzimidazol-2-ylamino)propyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide

2-[3-(1H-benzimidazol-2-ylamino)propyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 129052098) has the molecular formula C20H19FN6OS and a molecular weight of 410.48 g/mol. Its IUPAC name is 2-[3-(1H-benzimidazol-2-ylamino)propyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[3-(1H-benzimidazol-2-ylamino)propyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID129052098
Molecular FormulaC20H19FN6OS
Molecular Weight410.48 g/mol
Exact Mass410.13
IUPAC Name2-[3-(1H-benzimidazol-2-ylamino)propyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ncccc1F)c1csc(CCCNc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C20H19FN6OS/c21-13-5-3-9-22-16(13)11-24-19(28)17-12-29-18(25-17)8-4-10-23-20-26-14-6-1-2-7-15(14)27-20/h1-3,5-7,9,12H,4,8,10-11H2,(H,24,28)(H2,23,26,27)
InChIKeyUUPYLRCFRJWIGO-UHFFFAOYSA-N
XLogP3.53
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.53
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-[3-(1H-benzimidazol-2-ylamino)propyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[3-(1H-benzimidazol-2-ylamino)propyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide (CID 129052098) is 2-[3-(1H-benzimidazol-2-ylamino)propyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[3-(1H-benzimidazol-2-ylamino)propyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[3-(1H-benzimidazol-2-ylamino)propyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide is O=C(NCc1ncccc1F)c1csc(CCCNc2nc3ccccc3[nH]2)n1.
What is the InChIKey of 2-[3-(1H-benzimidazol-2-ylamino)propyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is UUPYLRCFRJWIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6OS/c21-13-5-3-9-22-16(13)11-24-19(28)17-12-29-18(25-17)8-4-10-23-20-26-14-6-1-2-7-15(14)27-20/h1-3,5-7,9,12H,4,8,10-11H2,(H,24,28)(H2,23,26,27).
What are the key properties of 2-[3-(1H-benzimidazol-2-ylamino)propyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
2-[3-(1H-benzimidazol-2-ylamino)propyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 410.48 g/mol, XLogP of 3.53, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-benzimidazol-2-ylamino)propyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129052098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).