N-[4-[4-(propan-2-ylcarbamoylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]sulfonylphenyl]acetamide

C25H32N4O5S — CID 171922051

IUPACN-[4-[4-(propan-2-ylcarbamoylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCC3(CC2)CC(NC(=O)NC(C)C)c2ccccc2O3)cc1
InChIInChI=1S/C25H32N4O5S/c1-17(2)26-24(31)28-22-16-25(34-23-7-5-4-6-21(22)23)12-14-29(15-13-25)35(32,33)20-10-8-19(9-11-20)27-18(3)30/h4-11,17,22H,12-16H2,1-3H3,(H,27,30)(H2,26,28,31)
InChIKeyIDUVHBJYPSJPDI-UHFFFAOYSA-N
MW500.62 g/mol
LogP3.40
Rot. Bonds5

About N-[4-[4-(propan-2-ylcarbamoylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]sulfonylphenyl]acetamide

N-[4-[4-(propan-2-ylcarbamoylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]sulfonylphenyl]acetamide (PubChem CID 171922051) has the molecular formula C25H32N4O5S and a molecular weight of 500.62 g/mol. Its IUPAC name is N-[4-[4-(propan-2-ylcarbamoylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(propan-2-ylcarbamoylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]sulfonylphenyl]acetamide
PubChem CID171922051
Molecular FormulaC25H32N4O5S
Molecular Weight500.62 g/mol
Exact Mass500.21
IUPAC NameN-[4-[4-(propan-2-ylcarbamoylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCC3(CC2)CC(NC(=O)NC(C)C)c2ccccc2O3)cc1
InChIInChI=1S/C25H32N4O5S/c1-17(2)26-24(31)28-22-16-25(34-23-7-5-4-6-21(22)23)12-14-29(15-13-25)35(32,33)20-10-8-19(9-11-20)27-18(3)30/h4-11,17,22H,12-16H2,1-3H3,(H,27,30)(H2,26,28,31)
InChIKeyIDUVHBJYPSJPDI-UHFFFAOYSA-N
XLogP3.40
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-3-(4-sulfamoylphenyl)urea
CID 30875317
(3S)-1-(4-methylphenyl)sulfonyl-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]piperidine-3-carboxamide
CID 125077452
(3S)-1-(4-methylphenyl)sulfonyl-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]piperidine-3-carboxamide
CID 125077453
1-(4-methylphenyl)sulfonyl-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpiperidine-3-carboxamide
CID 133167945
1-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]urea
CID 97223623
1-(2-methoxyphenyl)-3-[(4S)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]urea
CID 40743676
N-[4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 119974725
1-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 97088082
1-(2-methoxyphenyl)-3-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]urea
CID 100746880
N-[4-[4-(methylamino)piperidin-1-yl]sulfonylphenyl]acetamide
CID 60819644
(2S)-2-amino-3-methyl-N-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylbutanamide
CID 119341975
N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743584

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(propan-2-ylcarbamoylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]sulfonylphenyl]acetamide?
The IUPAC name of N-[4-[4-(propan-2-ylcarbamoylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]sulfonylphenyl]acetamide (CID 171922051) is N-[4-[4-(propan-2-ylcarbamoylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for N-[4-[4-(propan-2-ylcarbamoylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]sulfonylphenyl]acetamide?
The canonical SMILES for N-[4-[4-(propan-2-ylcarbamoylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]sulfonylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCC3(CC2)CC(NC(=O)NC(C)C)c2ccccc2O3)cc1.
What is the InChIKey of N-[4-[4-(propan-2-ylcarbamoylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]sulfonylphenyl]acetamide?
The InChIKey is IDUVHBJYPSJPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O5S/c1-17(2)26-24(31)28-22-16-25(34-23-7-5-4-6-21(22)23)12-14-29(15-13-25)35(32,33)20-10-8-19(9-11-20)27-18(3)30/h4-11,17,22H,12-16H2,1-3H3,(H,27,30)(H2,26,28,31).
What are the key properties of N-[4-[4-(propan-2-ylcarbamoylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]sulfonylphenyl]acetamide?
N-[4-[4-(propan-2-ylcarbamoylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]sulfonylphenyl]acetamide has a molecular weight of 500.62 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(propan-2-ylcarbamoylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 171922051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).