N-(2-cyanoethyl)-5-methyl-N-(thiophen-2-ylmethyl)-1,2-oxazole-3-carboxamide

C13H13N3O2S — CID 2813037

IUPACN-(2-cyanoethyl)-5-methyl-N-(thiophen-2-ylmethyl)-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N(CCC#N)Cc2cccs2)no1
InChIInChI=1S/C13H13N3O2S/c1-10-8-12(15-18-10)13(17)16(6-3-5-14)9-11-4-2-7-19-11/h2,4,7-8H,3,6,9H2,1H3
InChIKeyKMYNSWCVDITUMF-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.60
Rot. Bonds5

About N-(2-cyanoethyl)-5-methyl-N-(thiophen-2-ylmethyl)-1,2-oxazole-3-carboxamide

N-(2-cyanoethyl)-5-methyl-N-(thiophen-2-ylmethyl)-1,2-oxazole-3-carboxamide (PubChem CID 2813037) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is N-(2-cyanoethyl)-5-methyl-N-(thiophen-2-ylmethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-5-methyl-N-(thiophen-2-ylmethyl)-1,2-oxazole-3-carboxamide
PubChem CID2813037
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC NameN-(2-cyanoethyl)-5-methyl-N-(thiophen-2-ylmethyl)-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N(CCC#N)Cc2cccs2)no1
InChIInChI=1S/C13H13N3O2S/c1-10-8-12(15-18-10)13(17)16(6-3-5-14)9-11-4-2-7-19-11/h2,4,7-8H,3,6,9H2,1H3
InChIKeyKMYNSWCVDITUMF-UHFFFAOYSA-N
XLogP2.60
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopropyl-5-(thiophen-2-yl)-1,2-oxazole-3-carboxamide
CID 19582717
N-Cyclohexyl-5-(thiophen-2-yl)isoxazole-3-carboxamide
CID 15998429
4-{[5-(Thiophen-2-yl)-1,2-oxazol-3-yl]carbonyl}morpholine
CID 3242386
5-methyl-N'-(2-thienylmethylene)-3-isoxazolecarbohydrazide
CID 6875161
1-Piperidinyl-(5-thiophen-2-yl-3-isoxazolyl)methanone
CID 2745204
N-(propan-2-yl)-5-(thiophen-2-yl)-1,2-oxazole-3-carboxamide
CID 2745205
5-thien-2-yl-N-(thien-2-ylmethyl)isoxazole-3-carboxamide
CID 3238191
N-cyclopentyl-5-thien-2-ylisoxazole-3-carboxamide
CID 3242425
N-benzyl-5-thien-2-ylisoxazole-3-carboxamide
CID 3244595
N-(2-methoxyethyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 4777443
5-cyclopropyl-N-(2-thenyl)isoxazole-3-carboxamide
CID 9550687
5-methyl-N-(thiophen-2-ylmethyl)-1,2-oxazole-3-carboxamide
CID 1245269

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-5-methyl-N-(thiophen-2-ylmethyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-5-methyl-N-(thiophen-2-ylmethyl)-1,2-oxazole-3-carboxamide (CID 2813037) is N-(2-cyanoethyl)-5-methyl-N-(thiophen-2-ylmethyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-5-methyl-N-(thiophen-2-ylmethyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-5-methyl-N-(thiophen-2-ylmethyl)-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)N(CCC#N)Cc2cccs2)no1.
What is the InChIKey of N-(2-cyanoethyl)-5-methyl-N-(thiophen-2-ylmethyl)-1,2-oxazole-3-carboxamide?
The InChIKey is KMYNSWCVDITUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-10-8-12(15-18-10)13(17)16(6-3-5-14)9-11-4-2-7-19-11/h2,4,7-8H,3,6,9H2,1H3.
What are the key properties of N-(2-cyanoethyl)-5-methyl-N-(thiophen-2-ylmethyl)-1,2-oxazole-3-carboxamide?
N-(2-cyanoethyl)-5-methyl-N-(thiophen-2-ylmethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 275.33 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-5-methyl-N-(thiophen-2-ylmethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 2813037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).