(3S)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide

C13H14N4O3S2 — CID 97040881

IUPAC(3S)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide
SMILESCc1nnc(NC(=O)[C@@H]2COCC(=O)N2Cc2cccs2)s1
InChIInChI=1S/C13H14N4O3S2/c1-8-15-16-13(22-8)14-12(19)10-6-20-7-11(18)17(10)5-9-3-2-4-21-9/h2-4,10H,5-7H2,1H3,(H,14,16,19)/t10-/m0/s1
InChIKeyIGKMRGAROZXKET-JTQLQIEISA-N
MW338.41 g/mol
LogP1.27
Rot. Bonds4

About (3S)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide

(3S)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide (PubChem CID 97040881) has the molecular formula C13H14N4O3S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is (3S)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide
PubChem CID97040881
Molecular FormulaC13H14N4O3S2
Molecular Weight338.41 g/mol
Exact Mass338.05
IUPAC Name(3S)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide
SMILESCc1nnc(NC(=O)[C@@H]2COCC(=O)N2Cc2cccs2)s1
InChIInChI=1S/C13H14N4O3S2/c1-8-15-16-13(22-8)14-12(19)10-6-20-7-11(18)17(10)5-9-3-2-4-21-9/h2-4,10H,5-7H2,1H3,(H,14,16,19)/t10-/m0/s1
InChIKeyIGKMRGAROZXKET-JTQLQIEISA-N
XLogP1.27
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide?
The IUPAC name of (3S)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide (CID 97040881) is (3S)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide.
What is the SMILES notation for (3S)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide?
The canonical SMILES for (3S)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide is Cc1nnc(NC(=O)[C@@H]2COCC(=O)N2Cc2cccs2)s1.
What is the InChIKey of (3S)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide?
The InChIKey is IGKMRGAROZXKET-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14N4O3S2/c1-8-15-16-13(22-8)14-12(19)10-6-20-7-11(18)17(10)5-9-3-2-4-21-9/h2-4,10H,5-7H2,1H3,(H,14,16,19)/t10-/m0/s1.
What are the key properties of (3S)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide?
(3S)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide has a molecular weight of 338.41 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide is sourced from PubChem (CID 97040881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).