(2-benzyl-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanyl N-[(4-chlorophenyl)methyl]carbamate

C23H27ClN4O3S — CID 87613174

IUPAC(2-benzyl-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanyl N-[(4-chlorophenyl)methyl]carbamate
SMILESCN1C(=O)C(Cc2ccccc2)NC12CCN(SOC(=O)NCc1ccc(Cl)cc1)CC2
InChIInChI=1S/C23H27ClN4O3S/c1-27-21(29)20(15-17-5-3-2-4-6-17)26-23(27)11-13-28(14-12-23)32-31-22(30)25-16-18-7-9-19(24)10-8-18/h2-10,20,26H,11-16H2,1H3,(H,25,30)
InChIKeyYOYHOFJBWOZXMO-UHFFFAOYSA-N
MW475.01 g/mol
LogP3.59
Rot. Bonds6

About (2-benzyl-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanyl N-[(4-chlorophenyl)methyl]carbamate

(2-benzyl-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanyl N-[(4-chlorophenyl)methyl]carbamate (PubChem CID 87613174) has the molecular formula C23H27ClN4O3S and a molecular weight of 475.01 g/mol. Its IUPAC name is (2-benzyl-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanyl N-[(4-chlorophenyl)methyl]carbamate.

Molecular Properties

Compound Name(2-benzyl-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanyl N-[(4-chlorophenyl)methyl]carbamate
PubChem CID87613174
Molecular FormulaC23H27ClN4O3S
Molecular Weight475.01 g/mol
Exact Mass474.15
IUPAC Name(2-benzyl-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanyl N-[(4-chlorophenyl)methyl]carbamate
SMILESCN1C(=O)C(Cc2ccccc2)NC12CCN(SOC(=O)NCc1ccc(Cl)cc1)CC2
InChIInChI=1S/C23H27ClN4O3S/c1-27-21(29)20(15-17-5-3-2-4-6-17)26-23(27)11-13-28(14-12-23)32-31-22(30)25-16-18-7-9-19(24)10-8-18/h2-10,20,26H,11-16H2,1H3,(H,25,30)
InChIKeyYOYHOFJBWOZXMO-UHFFFAOYSA-N
XLogP3.59
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.01
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-benzyl-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanyl N-[(4-chlorophenyl)methyl]carbamate?
The IUPAC name of (2-benzyl-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanyl N-[(4-chlorophenyl)methyl]carbamate (CID 87613174) is (2-benzyl-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanyl N-[(4-chlorophenyl)methyl]carbamate.
What is the SMILES notation for (2-benzyl-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanyl N-[(4-chlorophenyl)methyl]carbamate?
The canonical SMILES for (2-benzyl-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanyl N-[(4-chlorophenyl)methyl]carbamate is CN1C(=O)C(Cc2ccccc2)NC12CCN(SOC(=O)NCc1ccc(Cl)cc1)CC2.
What is the InChIKey of (2-benzyl-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanyl N-[(4-chlorophenyl)methyl]carbamate?
The InChIKey is YOYHOFJBWOZXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O3S/c1-27-21(29)20(15-17-5-3-2-4-6-17)26-23(27)11-13-28(14-12-23)32-31-22(30)25-16-18-7-9-19(24)10-8-18/h2-10,20,26H,11-16H2,1H3,(H,25,30).
What are the key properties of (2-benzyl-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanyl N-[(4-chlorophenyl)methyl]carbamate?
(2-benzyl-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanyl N-[(4-chlorophenyl)methyl]carbamate has a molecular weight of 475.01 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanyl N-[(4-chlorophenyl)methyl]carbamate is sourced from PubChem (CID 87613174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).