N-(6-amino-5-oxohexan-2-yl)-4-fluoro-2-methyl-5-[2-(4-sulfanylpiperidine-1-carbonyl)-7-azaspiro[3.5]nonan-7-yl]benzamide

C28H41FN4O3S — CID 169257590

IUPACN-(6-amino-5-oxohexan-2-yl)-4-fluoro-2-methyl-5-[2-(4-sulfanylpiperidine-1-carbonyl)-7-azaspiro[3.5]nonan-7-yl]benzamide
SMILESCc1cc(F)c(N2CCC3(CC2)CC(C(=O)N2CCC(S)CC2)C3)cc1C(=O)NC(C)CCC(=O)CN
InChIInChI=1S/C28H41FN4O3S/c1-18-13-24(29)25(14-23(18)26(35)31-19(2)3-4-21(34)17-30)32-11-7-28(8-12-32)15-20(16-28)27(36)33-9-5-22(37)6-10-33/h13-14,19-20,22,37H,3-12,15-17,30H2,1-2H3,(H,31,35)
InChIKeyYYLHWIYNPBBBGE-UHFFFAOYSA-N
MW532.73 g/mol
LogP3.48
Rot. Bonds8

About N-(6-amino-5-oxohexan-2-yl)-4-fluoro-2-methyl-5-[2-(4-sulfanylpiperidine-1-carbonyl)-7-azaspiro[3.5]nonan-7-yl]benzamide

N-(6-amino-5-oxohexan-2-yl)-4-fluoro-2-methyl-5-[2-(4-sulfanylpiperidine-1-carbonyl)-7-azaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 169257590) has the molecular formula C28H41FN4O3S and a molecular weight of 532.73 g/mol. Its IUPAC name is N-(6-amino-5-oxohexan-2-yl)-4-fluoro-2-methyl-5-[2-(4-sulfanylpiperidine-1-carbonyl)-7-azaspiro[3.5]nonan-7-yl]benzamide.

Molecular Properties

Compound NameN-(6-amino-5-oxohexan-2-yl)-4-fluoro-2-methyl-5-[2-(4-sulfanylpiperidine-1-carbonyl)-7-azaspiro[3.5]nonan-7-yl]benzamide
PubChem CID169257590
Molecular FormulaC28H41FN4O3S
Molecular Weight532.73 g/mol
Exact Mass532.29
IUPAC NameN-(6-amino-5-oxohexan-2-yl)-4-fluoro-2-methyl-5-[2-(4-sulfanylpiperidine-1-carbonyl)-7-azaspiro[3.5]nonan-7-yl]benzamide
SMILESCc1cc(F)c(N2CCC3(CC2)CC(C(=O)N2CCC(S)CC2)C3)cc1C(=O)NC(C)CCC(=O)CN
InChIInChI=1S/C28H41FN4O3S/c1-18-13-24(29)25(14-23(18)26(35)31-19(2)3-4-21(34)17-30)32-11-7-28(8-12-32)15-20(16-28)27(36)33-9-5-22(37)6-10-33/h13-14,19-20,22,37H,3-12,15-17,30H2,1-2H3,(H,31,35)
InChIKeyYYLHWIYNPBBBGE-UHFFFAOYSA-N
XLogP3.48
TPSA95.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.73
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(4,4-difluorocyclohexanecarbonyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one
CID 155658944
6-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid
CID 166262357
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanone
CID 124592263
(4S)-4-[(5-fluoro-2-methylbenzoyl)amino]pentanoic acid
CID 95359084
4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-fluorobenzoic acid
CID 176582674
[4-(1-chloroethyl)piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 106838877
(7-methyl-7-azaspiro[3.5]nonan-2-yl)-(4-methylpiperidin-1-yl)methanone
CID 169257517
4-[4-(4-acetyl-2-fluorophenyl)piperazine-1-carbonyl]piperidine-1-sulfonamide
CID 43056183
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 93197809
4-fluoro-2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzamide
CID 112702718
2,5-difluoro-4-(3-hydroxyazetidin-1-yl)-N-propan-2-ylbenzamide
CID 163765559
1-[[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122015948

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-5-oxohexan-2-yl)-4-fluoro-2-methyl-5-[2-(4-sulfanylpiperidine-1-carbonyl)-7-azaspiro[3.5]nonan-7-yl]benzamide?
The IUPAC name of N-(6-amino-5-oxohexan-2-yl)-4-fluoro-2-methyl-5-[2-(4-sulfanylpiperidine-1-carbonyl)-7-azaspiro[3.5]nonan-7-yl]benzamide (CID 169257590) is N-(6-amino-5-oxohexan-2-yl)-4-fluoro-2-methyl-5-[2-(4-sulfanylpiperidine-1-carbonyl)-7-azaspiro[3.5]nonan-7-yl]benzamide.
What is the SMILES notation for N-(6-amino-5-oxohexan-2-yl)-4-fluoro-2-methyl-5-[2-(4-sulfanylpiperidine-1-carbonyl)-7-azaspiro[3.5]nonan-7-yl]benzamide?
The canonical SMILES for N-(6-amino-5-oxohexan-2-yl)-4-fluoro-2-methyl-5-[2-(4-sulfanylpiperidine-1-carbonyl)-7-azaspiro[3.5]nonan-7-yl]benzamide is Cc1cc(F)c(N2CCC3(CC2)CC(C(=O)N2CCC(S)CC2)C3)cc1C(=O)NC(C)CCC(=O)CN.
What is the InChIKey of N-(6-amino-5-oxohexan-2-yl)-4-fluoro-2-methyl-5-[2-(4-sulfanylpiperidine-1-carbonyl)-7-azaspiro[3.5]nonan-7-yl]benzamide?
The InChIKey is YYLHWIYNPBBBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41FN4O3S/c1-18-13-24(29)25(14-23(18)26(35)31-19(2)3-4-21(34)17-30)32-11-7-28(8-12-32)15-20(16-28)27(36)33-9-5-22(37)6-10-33/h13-14,19-20,22,37H,3-12,15-17,30H2,1-2H3,(H,31,35).
What are the key properties of N-(6-amino-5-oxohexan-2-yl)-4-fluoro-2-methyl-5-[2-(4-sulfanylpiperidine-1-carbonyl)-7-azaspiro[3.5]nonan-7-yl]benzamide?
N-(6-amino-5-oxohexan-2-yl)-4-fluoro-2-methyl-5-[2-(4-sulfanylpiperidine-1-carbonyl)-7-azaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 532.73 g/mol, XLogP of 3.48, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-5-oxohexan-2-yl)-4-fluoro-2-methyl-5-[2-(4-sulfanylpiperidine-1-carbonyl)-7-azaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 169257590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).