1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one

C29H26FN3O2S — CID 167534314

IUPAC1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one
SMILESC#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ncccc4F)nc4cc(C(=O)CC)ccc43)C2)s1
InChIInChI=1S/C29H26FN3O2S/c1-3-21-11-13-27(36-21)26(35)16-18-7-5-8-20(15-18)33-24-12-10-19(25(34)4-2)17-23(24)32-29(33)28-22(30)9-6-14-31-28/h1,6,9-14,17-18,20H,4-5,7-8,15-16H2,2H3/t18-,20+/m1/s1
InChIKeyYVBNBYXZYSCSEB-QUCCMNQESA-N
MW499.61 g/mol
LogP6.88
Rot. Bonds7

About 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one

1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one (PubChem CID 167534314) has the molecular formula C29H26FN3O2S and a molecular weight of 499.61 g/mol. Its IUPAC name is 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one
PubChem CID167534314
Molecular FormulaC29H26FN3O2S
Molecular Weight499.61 g/mol
Exact Mass499.17
IUPAC Name1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one
SMILESC#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ncccc4F)nc4cc(C(=O)CC)ccc43)C2)s1
InChIInChI=1S/C29H26FN3O2S/c1-3-21-11-13-27(36-21)26(35)16-18-7-5-8-20(15-18)33-24-12-10-19(25(34)4-2)17-23(24)32-29(33)28-22(30)9-6-14-31-28/h1,6,9-14,17-18,20H,4-5,7-8,15-16H2,2H3/t18-,20+/m1/s1
InChIKeyYVBNBYXZYSCSEB-QUCCMNQESA-N
XLogP6.88
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one with MolForge

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Related Compounds

Bcat-IN-1
CID 118988431
Methanone, [5-(1-methyl-1H-benzimidazol-2-yl)-2-thienyl]phenyl-
CID 874018
2-(benzo[b]thiophen-2-yl)-N,N-diisopentyl-3-(3-(piperidin-1-yl)propyl)-3H-benzo[d]imidazole-5-carboxamide
CID 44432963
6-acetamido-N-[3-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]pyridine-3-carboxamide
CID 44530613
N-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]pyridine-4-carboxamide
CID 44530751
N-[3-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]pyridine-4-carboxamide
CID 44530759
[6-(Benzimidazol-1-yl)-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone
CID 127035996
1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide
CID 127043978
1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-3-ylbenzimidazole-5-carboxamide
CID 127043979
1-[(1R,3S)-3-[(5-cyanothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide
CID 127044545
1-[(1R,3S)-3-[(5-chlorothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide
CID 127044546
1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-propan-2-yl-2-pyridin-2-ylbenzimidazole-5-carboxamide
CID 127044553

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one?
The IUPAC name of 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one (CID 167534314) is 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one.
What is the SMILES notation for 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one?
The canonical SMILES for 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one is C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ncccc4F)nc4cc(C(=O)CC)ccc43)C2)s1.
What is the InChIKey of 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one?
The InChIKey is YVBNBYXZYSCSEB-QUCCMNQESA-N. The full InChI is InChI=1S/C29H26FN3O2S/c1-3-21-11-13-27(36-21)26(35)16-18-7-5-8-20(15-18)33-24-12-10-19(25(34)4-2)17-23(24)32-29(33)28-22(30)9-6-14-31-28/h1,6,9-14,17-18,20H,4-5,7-8,15-16H2,2H3/t18-,20+/m1/s1.
What are the key properties of 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one?
1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one has a molecular weight of 499.61 g/mol, XLogP of 6.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one is sourced from PubChem (CID 167534314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).