(2S)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide

C25H27FN4O2S — CID 42406527

IUPAC(2S)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESCSc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)CCc2nc4ccc(F)cc4[nH]2)CC3)cc1
InChIInChI=1S/C25H27FN4O2S/c1-33-18-5-3-17(4-6-18)27-24(32)19-15-25(19)10-12-30(13-11-25)23(31)9-8-22-28-20-7-2-16(26)14-21(20)29-22/h2-7,14,19H,8-13,15H2,1H3,(H,27,32)(H,28,29)/t19-/m1/s1
InChIKeyBGADRVCIMQTBND-LJQANCHMSA-N
MW466.58 g/mol
LogP4.62
Rot. Bonds6

About (2S)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide

(2S)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 42406527) has the molecular formula C25H27FN4O2S and a molecular weight of 466.58 g/mol. Its IUPAC name is (2S)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID42406527
Molecular FormulaC25H27FN4O2S
Molecular Weight466.58 g/mol
Exact Mass466.18
IUPAC Name(2S)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESCSc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)CCc2nc4ccc(F)cc4[nH]2)CC3)cc1
InChIInChI=1S/C25H27FN4O2S/c1-33-18-5-3-17(4-6-18)27-24(32)19-15-25(19)10-12-30(13-11-25)23(31)9-8-22-28-20-7-2-16(26)14-21(20)29-22/h2-7,14,19H,8-13,15H2,1H3,(H,27,32)(H,28,29)/t19-/m1/s1
InChIKeyBGADRVCIMQTBND-LJQANCHMSA-N
XLogP4.62
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-2-propyl-2,7-diazaspiro[4.4]nonan-1-one
CID 175643383
3-(6-fluoro-1H-benzimidazol-2-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)propanamide
CID 74240102
6-[3-(1H-benzimidazol-2-yl)propanoyl]-N-[2-(cyclohexen-1-yl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 45210638
(2S)-6-(cyclohexene-1-carbonyl)-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 26342976
1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one
CID 72897161
1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one
CID 72925601
1-(azepan-1-yl)-3-(6-methyl-1H-benzimidazol-2-yl)propan-1-one
CID 6501370
(2R,3R)-N-(3-fluorophenyl)-5-(3-phenylpropanoyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97396709
(5aS,8aS)-7-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154566869
(3S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-3-methylpiperidine-3-carboxamide
CID 125007278
N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-3-methylpiperidine-3-carboxamide
CID 110085812
6-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126465484

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide (CID 42406527) is (2S)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide is CSc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)CCc2nc4ccc(F)cc4[nH]2)CC3)cc1.
What is the InChIKey of (2S)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is BGADRVCIMQTBND-LJQANCHMSA-N. The full InChI is InChI=1S/C25H27FN4O2S/c1-33-18-5-3-17(4-6-18)27-24(32)19-15-25(19)10-12-30(13-11-25)23(31)9-8-22-28-20-7-2-16(26)14-21(20)29-22/h2-7,14,19H,8-13,15H2,1H3,(H,27,32)(H,28,29)/t19-/m1/s1.
What are the key properties of (2S)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 466.58 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 42406527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).