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

C14H16N4O4S — CID 97040891

IUPAC(3S)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide
SMILESCc1noc(CNC(=O)[C@@H]2COCC(=O)N2Cc2cccs2)n1
InChIInChI=1S/C14H16N4O4S/c1-9-16-12(22-17-9)5-15-14(20)11-7-21-8-13(19)18(11)6-10-3-2-4-23-10/h2-4,11H,5-8H2,1H3,(H,15,20)/t11-/m0/s1
InChIKeyLKNRMGVANSVELK-NSHDSACASA-N
MW336.37 g/mol
LogP0.48
Rot. Bonds5

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

(3S)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide (PubChem CID 97040891) has the molecular formula C14H16N4O4S and a molecular weight of 336.37 g/mol. Its IUPAC name is (3S)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide
PubChem CID97040891
Molecular FormulaC14H16N4O4S
Molecular Weight336.37 g/mol
Exact Mass336.09
IUPAC Name(3S)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide
SMILESCc1noc(CNC(=O)[C@@H]2COCC(=O)N2Cc2cccs2)n1
InChIInChI=1S/C14H16N4O4S/c1-9-16-12(22-17-9)5-15-14(20)11-7-21-8-13(19)18(11)6-10-3-2-4-23-10/h2-4,11H,5-8H2,1H3,(H,15,20)/t11-/m0/s1
InChIKeyLKNRMGVANSVELK-NSHDSACASA-N
XLogP0.48
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 4-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine-1-carboxylate
CID 16191213
4-[(3-Thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]morpholine
CID 2811321
N-methyl-2-morpholin-4-yl-N-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}ethanamine
CID 16188896
(2R,6S)-2,6-dimethyl-4-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine
CID 16190740
N-isopropyl-2-(4-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)acetamide
CID 16191175
3-Ethyl-5-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 45805705
3-Methyl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]morpholine
CID 45813872
3-Methyl-5-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 53499369
3-Propan-2-yl-5-[1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 53517763
2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 53562969
1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]piperidin-3-amine
CID 56780946
N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-morpholin-4-yl-2-thiophen-2-ylethanamine
CID 72141081

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide?
The IUPAC name of (3S)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide (CID 97040891) is (3S)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide?
The canonical SMILES for (3S)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide is Cc1noc(CNC(=O)[C@@H]2COCC(=O)N2Cc2cccs2)n1.
What is the InChIKey of (3S)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide?
The InChIKey is LKNRMGVANSVELK-NSHDSACASA-N. The full InChI is InChI=1S/C14H16N4O4S/c1-9-16-12(22-17-9)5-15-14(20)11-7-21-8-13(19)18(11)6-10-3-2-4-23-10/h2-4,11H,5-8H2,1H3,(H,15,20)/t11-/m0/s1.
What are the key properties of (3S)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide?
(3S)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide has a molecular weight of 336.37 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide is sourced from PubChem (CID 97040891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).