4-ethyl-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-oxo-1,4-benzoxazine-2-carboxamide

C18H22N4O3S — CID 75769832

IUPAC4-ethyl-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-oxo-1,4-benzoxazine-2-carboxamide
SMILESCCN1C(=O)C(C)(C(=O)Nc2nnc(CC(C)C)s2)Oc2ccccc21
InChIInChI=1S/C18H22N4O3S/c1-5-22-12-8-6-7-9-13(12)25-18(4,16(22)24)15(23)19-17-21-20-14(26-17)10-11(2)3/h6-9,11H,5,10H2,1-4H3,(H,19,21,23)
InChIKeyJCMGZTHTUYMXBF-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.88
Rot. Bonds5

About 4-ethyl-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-oxo-1,4-benzoxazine-2-carboxamide

4-ethyl-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-oxo-1,4-benzoxazine-2-carboxamide (PubChem CID 75769832) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 4-ethyl-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-oxo-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-ethyl-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-oxo-1,4-benzoxazine-2-carboxamide
PubChem CID75769832
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name4-ethyl-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-oxo-1,4-benzoxazine-2-carboxamide
SMILESCCN1C(=O)C(C)(C(=O)Nc2nnc(CC(C)C)s2)Oc2ccccc21
InChIInChI=1S/C18H22N4O3S/c1-5-22-12-8-6-7-9-13(12)25-18(4,16(22)24)15(23)19-17-21-20-14(26-17)10-11(2)3/h6-9,11H,5,10H2,1-4H3,(H,19,21,23)
InChIKeyJCMGZTHTUYMXBF-UHFFFAOYSA-N
XLogP2.88
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75769822
4-ethyl-2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768290
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenylcyclopropane-1-carboxamide
CID 29456239
2,2-dichloro-1-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide
CID 51298157
2-amino-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 119264571
4-benzyl-2-methyl-3-oxo-N-pyridin-3-yl-1,4-benzoxazine-2-carboxamide
CID 71945902
5-ethyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 47114781
1-(2-ethylphenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 17120440
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75769864
2-(2-fluorophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 8750095
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 825378
2-(benzylcarbamoylamino)-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 55978638

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-oxo-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-ethyl-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-oxo-1,4-benzoxazine-2-carboxamide (CID 75769832) is 4-ethyl-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-oxo-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-ethyl-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-oxo-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-ethyl-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-oxo-1,4-benzoxazine-2-carboxamide is CCN1C(=O)C(C)(C(=O)Nc2nnc(CC(C)C)s2)Oc2ccccc21.
What is the InChIKey of 4-ethyl-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-oxo-1,4-benzoxazine-2-carboxamide?
The InChIKey is JCMGZTHTUYMXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-5-22-12-8-6-7-9-13(12)25-18(4,16(22)24)15(23)19-17-21-20-14(26-17)10-11(2)3/h6-9,11H,5,10H2,1-4H3,(H,19,21,23).
What are the key properties of 4-ethyl-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-oxo-1,4-benzoxazine-2-carboxamide?
4-ethyl-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-oxo-1,4-benzoxazine-2-carboxamide has a molecular weight of 374.47 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-oxo-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 75769832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).