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

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

2-[2-[[2-(3a,4-dihydro-1H-benzimidazol-2-yl)-2-methylpropyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 163460276) has the molecular formula C23H27FN6OS and a molecular weight of 454.58 g/mol. Its IUPAC name is 2-[2-[[2-(3a,4-dihydro-1H-benzimidazol-2-yl)-2-methylpropyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name	2-[2-[[2-(3a,4-dihydro-1H-benzimidazol-2-yl)-2-methylpropyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID	163460276
Molecular Formula	C23H27FN6OS
Molecular Weight	454.58 g/mol
Exact Mass	454.20
IUPAC Name	2-[2-[[2-(3a,4-dihydro-1H-benzimidazol-2-yl)-2-methylpropyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
SMILES	CC(C)(CNCCc1nc(C(=O)NCc2ncccc2F)cs1)C1=NC2CC=CC=C2N1
InChI	InChI=1S/C23H27FN6OS/c1-23(2,22-29-16-7-3-4-8-17(16)30-22)14-25-11-9-20-28-19(13-32-20)21(31)27-12-18-15(24)6-5-10-26-18/h3-7,10,13,17,25H,8-9,11-12,14H2,1-2H3,(H,27,31)(H,29,30)
InChIKey	BNZFBIONYFOATJ-UHFFFAOYSA-N
XLogP	2.98
TPSA	91.30 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.58
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(3a,4-dihydro-1H-benzimidazol-2-yl)-2-methylpropyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[2-[[2-(3a,4-dihydro-1H-benzimidazol-2-yl)-2-methylpropyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide (CID 163460276) is 2-[2-[[2-(3a,4-dihydro-1H-benzimidazol-2-yl)-2-methylpropyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[2-[[2-(3a,4-dihydro-1H-benzimidazol-2-yl)-2-methylpropyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[2-[[2-(3a,4-dihydro-1H-benzimidazol-2-yl)-2-methylpropyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide is CC(C)(CNCCc1nc(C(=O)NCc2ncccc2F)cs1)C1=NC2CC=CC=C2N1.

What is the InChIKey of 2-[2-[[2-(3a,4-dihydro-1H-benzimidazol-2-yl)-2-methylpropyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?

The InChIKey is BNZFBIONYFOATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6OS/c1-23(2,22-29-16-7-3-4-8-17(16)30-22)14-25-11-9-20-28-19(13-32-20)21(31)27-12-18-15(24)6-5-10-26-18/h3-7,10,13,17,25H,8-9,11-12,14H2,1-2H3,(H,27,31)(H,29,30).

What are the key properties of 2-[2-[[2-(3a,4-dihydro-1H-benzimidazol-2-yl)-2-methylpropyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?

2-[2-[[2-(3a,4-dihydro-1H-benzimidazol-2-yl)-2-methylpropyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 454.58 g/mol, XLogP of 2.98, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-(3a,4-dihydro-1H-benzimidazol-2-yl)-2-methylpropyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 163460276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).