1-(cyclopropylmethyl)-8-(dimethylamino)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

C26H38N4O4S — CID 130200547

IUPAC1-(cyclopropylmethyl)-8-(dimethylamino)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(CC(=O)N1CCS(=O)(=O)CC1)C(=O)N2CC1CC1
InChIInChI=1S/C26H38N4O4S/c1-27(2)26(22-6-4-3-5-7-22)12-10-25(11-13-26)20-29(24(32)30(25)18-21-8-9-21)19-23(31)28-14-16-35(33,34)17-15-28/h3-7,21H,8-20H2,1-2H3
InChIKeyXSNPULLAHNZFMZ-UHFFFAOYSA-N
MW502.68 g/mol
LogP2.16
Rot. Bonds6

About 1-(cyclopropylmethyl)-8-(dimethylamino)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

1-(cyclopropylmethyl)-8-(dimethylamino)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130200547) has the molecular formula C26H38N4O4S and a molecular weight of 502.68 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-8-(dimethylamino)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-8-(dimethylamino)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130200547
Molecular FormulaC26H38N4O4S
Molecular Weight502.68 g/mol
Exact Mass502.26
IUPAC Name1-(cyclopropylmethyl)-8-(dimethylamino)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(CC(=O)N1CCS(=O)(=O)CC1)C(=O)N2CC1CC1
InChIInChI=1S/C26H38N4O4S/c1-27(2)26(22-6-4-3-5-7-22)12-10-25(11-13-26)20-29(24(32)30(25)18-21-8-9-21)19-23(31)28-14-16-35(33,34)17-15-28/h3-7,21H,8-20H2,1-2H3
InChIKeyXSNPULLAHNZFMZ-UHFFFAOYSA-N
XLogP2.16
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.68
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(cyclopropylmethyl)-8-(dimethylamino)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-8-(dimethylamino)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 1-(cyclopropylmethyl)-8-(dimethylamino)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (CID 130200547) is 1-(cyclopropylmethyl)-8-(dimethylamino)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-(cyclopropylmethyl)-8-(dimethylamino)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-(cyclopropylmethyl)-8-(dimethylamino)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is CN(C)C1(c2ccccc2)CCC2(CC1)CN(CC(=O)N1CCS(=O)(=O)CC1)C(=O)N2CC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-8-(dimethylamino)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is XSNPULLAHNZFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O4S/c1-27(2)26(22-6-4-3-5-7-22)12-10-25(11-13-26)20-29(24(32)30(25)18-21-8-9-21)19-23(31)28-14-16-35(33,34)17-15-28/h3-7,21H,8-20H2,1-2H3.
What are the key properties of 1-(cyclopropylmethyl)-8-(dimethylamino)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
1-(cyclopropylmethyl)-8-(dimethylamino)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 502.68 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-8-(dimethylamino)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130200547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).