2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[(1,1-dioxothian-4-yl)methyl]acetamide

C29H44N4O4S — CID 130200504

IUPAC2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[(1,1-dioxothian-4-yl)methyl]acetamide
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(CC(=O)NCC1CCS(=O)(=O)CC1)C(=O)N2CC1CCC1
InChIInChI=1S/C29H44N4O4S/c1-31(2)29(25-9-4-3-5-10-25)15-13-28(14-16-29)22-32(27(35)33(28)20-24-7-6-8-24)21-26(34)30-19-23-11-17-38(36,37)18-12-23/h3-5,9-10,23-24H,6-8,11-22H2,1-2H3,(H,30,34)
InChIKeyVITBLHSJJCTMRT-UHFFFAOYSA-N
MW544.76 g/mol
LogP3.23
Rot. Bonds8

About 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[(1,1-dioxothian-4-yl)methyl]acetamide

2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[(1,1-dioxothian-4-yl)methyl]acetamide (PubChem CID 130200504) has the molecular formula C29H44N4O4S and a molecular weight of 544.76 g/mol. Its IUPAC name is 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[(1,1-dioxothian-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[(1,1-dioxothian-4-yl)methyl]acetamide
PubChem CID130200504
Molecular FormulaC29H44N4O4S
Molecular Weight544.76 g/mol
Exact Mass544.31
IUPAC Name2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[(1,1-dioxothian-4-yl)methyl]acetamide
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(CC(=O)NCC1CCS(=O)(=O)CC1)C(=O)N2CC1CCC1
InChIInChI=1S/C29H44N4O4S/c1-31(2)29(25-9-4-3-5-10-25)15-13-28(14-16-29)22-32(27(35)33(28)20-24-7-6-8-24)21-26(34)30-19-23-11-17-38(36,37)18-12-23/h3-5,9-10,23-24H,6-8,11-22H2,1-2H3,(H,30,34)
InChIKeyVITBLHSJJCTMRT-UHFFFAOYSA-N
XLogP3.23
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.76
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[(1,1-dioxothian-4-yl)methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[(1,1-dioxothian-4-yl)methyl]acetamide?
The IUPAC name of 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[(1,1-dioxothian-4-yl)methyl]acetamide (CID 130200504) is 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[(1,1-dioxothian-4-yl)methyl]acetamide.
What is the SMILES notation for 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[(1,1-dioxothian-4-yl)methyl]acetamide?
The canonical SMILES for 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[(1,1-dioxothian-4-yl)methyl]acetamide is CN(C)C1(c2ccccc2)CCC2(CC1)CN(CC(=O)NCC1CCS(=O)(=O)CC1)C(=O)N2CC1CCC1.
What is the InChIKey of 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[(1,1-dioxothian-4-yl)methyl]acetamide?
The InChIKey is VITBLHSJJCTMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N4O4S/c1-31(2)29(25-9-4-3-5-10-25)15-13-28(14-16-29)22-32(27(35)33(28)20-24-7-6-8-24)21-26(34)30-19-23-11-17-38(36,37)18-12-23/h3-5,9-10,23-24H,6-8,11-22H2,1-2H3,(H,30,34).
What are the key properties of 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[(1,1-dioxothian-4-yl)methyl]acetamide?
2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[(1,1-dioxothian-4-yl)methyl]acetamide has a molecular weight of 544.76 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[(1,1-dioxothian-4-yl)methyl]acetamide is sourced from PubChem (CID 130200504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).