3-(4-methyl-1,3-oxazol-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C12H14N4O2S — CID 91944258

IUPAC3-(4-methyl-1,3-oxazol-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCc1coc(C=CC(=O)Nc2nnc(C(C)C)s2)n1
InChIInChI=1S/C12H14N4O2S/c1-7(2)11-15-16-12(19-11)14-9(17)4-5-10-13-8(3)6-18-10/h4-7H,1-3H3,(H,14,16,17)
InChIKeyXOXXTWDUPNCSRM-UHFFFAOYSA-N
MW278.34 g/mol
LogP2.61
Rot. Bonds4

About 3-(4-methyl-1,3-oxazol-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

3-(4-methyl-1,3-oxazol-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 91944258) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 3-(4-methyl-1,3-oxazol-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-methyl-1,3-oxazol-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID91944258
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name3-(4-methyl-1,3-oxazol-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCc1coc(C=CC(=O)Nc2nnc(C(C)C)s2)n1
InChIInChI=1S/C12H14N4O2S/c1-7(2)11-15-16-12(19-11)14-9(17)4-5-10-13-8(3)6-18-10/h4-7H,1-3H3,(H,14,16,17)
InChIKeyXOXXTWDUPNCSRM-UHFFFAOYSA-N
XLogP2.61
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-methylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 32624497
(E)-3-(4-fluorophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 724826
(E)-3-(5-bromothiophen-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 24506380
(E)-3-(4-methyl-1,3-oxazol-2-yl)prop-2-enoic acid
CID 75444248
3-(1,3-benzodioxol-5-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 750673
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 32623946
3-(3,4-diethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 1178462
2-methyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 47443739
3,5-dimethyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 9247167
2,2-dimethyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 5151390
(E)-3-(5-methylfuran-2-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17448939
ethyl 3-oxo-3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoate
CID 666246

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-1,3-oxazol-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of 3-(4-methyl-1,3-oxazol-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 91944258) is 3-(4-methyl-1,3-oxazol-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 3-(4-methyl-1,3-oxazol-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for 3-(4-methyl-1,3-oxazol-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is Cc1coc(C=CC(=O)Nc2nnc(C(C)C)s2)n1.
What is the InChIKey of 3-(4-methyl-1,3-oxazol-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is XOXXTWDUPNCSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-7(2)11-15-16-12(19-11)14-9(17)4-5-10-13-8(3)6-18-10/h4-7H,1-3H3,(H,14,16,17).
What are the key properties of 3-(4-methyl-1,3-oxazol-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
3-(4-methyl-1,3-oxazol-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 278.34 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-1,3-oxazol-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 91944258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).