N-benzyl-4-cyclopropyl-3-methyl-5-oxothiomorpholine-3-carboxamide

C16H20N2O2S — CID 53383070

IUPACN-benzyl-4-cyclopropyl-3-methyl-5-oxothiomorpholine-3-carboxamide
SMILESCC1(C(=O)NCc2ccccc2)CSCC(=O)N1C1CC1
InChIInChI=1S/C16H20N2O2S/c1-16(11-21-10-14(19)18(16)13-7-8-13)15(20)17-9-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,17,20)
InChIKeySAWNLMPYLSUKPH-UHFFFAOYSA-N
MW304.41 g/mol
LogP1.80
Rot. Bonds4

About N-benzyl-4-cyclopropyl-3-methyl-5-oxothiomorpholine-3-carboxamide

N-benzyl-4-cyclopropyl-3-methyl-5-oxothiomorpholine-3-carboxamide (PubChem CID 53383070) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is N-benzyl-4-cyclopropyl-3-methyl-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-cyclopropyl-3-methyl-5-oxothiomorpholine-3-carboxamide
PubChem CID53383070
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC NameN-benzyl-4-cyclopropyl-3-methyl-5-oxothiomorpholine-3-carboxamide
SMILESCC1(C(=O)NCc2ccccc2)CSCC(=O)N1C1CC1
InChIInChI=1S/C16H20N2O2S/c1-16(11-21-10-14(19)18(16)13-7-8-13)15(20)17-9-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,17,20)
InChIKeySAWNLMPYLSUKPH-UHFFFAOYSA-N
XLogP1.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-cyclopropyl-3-methyl-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of N-benzyl-4-cyclopropyl-3-methyl-5-oxothiomorpholine-3-carboxamide (CID 53383070) is N-benzyl-4-cyclopropyl-3-methyl-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for N-benzyl-4-cyclopropyl-3-methyl-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for N-benzyl-4-cyclopropyl-3-methyl-5-oxothiomorpholine-3-carboxamide is CC1(C(=O)NCc2ccccc2)CSCC(=O)N1C1CC1.
What is the InChIKey of N-benzyl-4-cyclopropyl-3-methyl-5-oxothiomorpholine-3-carboxamide?
The InChIKey is SAWNLMPYLSUKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-16(11-21-10-14(19)18(16)13-7-8-13)15(20)17-9-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,17,20).
What are the key properties of N-benzyl-4-cyclopropyl-3-methyl-5-oxothiomorpholine-3-carboxamide?
N-benzyl-4-cyclopropyl-3-methyl-5-oxothiomorpholine-3-carboxamide has a molecular weight of 304.41 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-cyclopropyl-3-methyl-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 53383070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).