(3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanyl N-propan-2-ylcarbamate

C17H30N4O3S — CID 87612710

IUPAC(3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanyl N-propan-2-ylcarbamate
SMILESC=CCN1C(=O)C(C(C)C)NC12CCN(SOC(=O)NC(C)C)CC2
InChIInChI=1S/C17H30N4O3S/c1-6-9-21-15(22)14(12(2)3)19-17(21)7-10-20(11-8-17)25-24-16(23)18-13(4)5/h6,12-14,19H,1,7-11H2,2-5H3,(H,18,23)
InChIKeyLKMLRXCTIYOOFQ-UHFFFAOYSA-N
MW370.52 g/mol
LogP2.12
Rot. Bonds6

About (3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanyl N-propan-2-ylcarbamate

(3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanyl N-propan-2-ylcarbamate (PubChem CID 87612710) has the molecular formula C17H30N4O3S and a molecular weight of 370.52 g/mol. Its IUPAC name is (3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanyl N-propan-2-ylcarbamate.

Molecular Properties

Compound Name(3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanyl N-propan-2-ylcarbamate
PubChem CID87612710
Molecular FormulaC17H30N4O3S
Molecular Weight370.52 g/mol
Exact Mass370.20
IUPAC Name(3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanyl N-propan-2-ylcarbamate
SMILESC=CCN1C(=O)C(C(C)C)NC12CCN(SOC(=O)NC(C)C)CC2
InChIInChI=1S/C17H30N4O3S/c1-6-9-21-15(22)14(12(2)3)19-17(21)7-10-20(11-8-17)25-24-16(23)18-13(4)5/h6,12-14,19H,1,7-11H2,2-5H3,(H,18,23)
InChIKeyLKMLRXCTIYOOFQ-UHFFFAOYSA-N
XLogP2.12
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 (3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanyl N-propan-2-ylcarbamate?
The IUPAC name of (3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanyl N-propan-2-ylcarbamate (CID 87612710) is (3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanyl N-propan-2-ylcarbamate.
What is the SMILES notation for (3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanyl N-propan-2-ylcarbamate?
The canonical SMILES for (3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanyl N-propan-2-ylcarbamate is C=CCN1C(=O)C(C(C)C)NC12CCN(SOC(=O)NC(C)C)CC2.
What is the InChIKey of (3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanyl N-propan-2-ylcarbamate?
The InChIKey is LKMLRXCTIYOOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3S/c1-6-9-21-15(22)14(12(2)3)19-17(21)7-10-20(11-8-17)25-24-16(23)18-13(4)5/h6,12-14,19H,1,7-11H2,2-5H3,(H,18,23).
What are the key properties of (3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanyl N-propan-2-ylcarbamate?
(3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanyl N-propan-2-ylcarbamate has a molecular weight of 370.52 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanyl N-propan-2-ylcarbamate is sourced from PubChem (CID 87612710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).