6-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide

C15H13ClN4O3S — CID 75796364

IUPAC6-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCC1(C(=O)Nc2nnc(C3CC3)s2)Oc2ccc(Cl)cc2NC1=O
InChIInChI=1S/C15H13ClN4O3S/c1-15(12(21)17-9-6-8(16)4-5-10(9)23-15)13(22)18-14-20-19-11(24-14)7-2-3-7/h4-7H,2-3H2,1H3,(H,17,21)(H,18,20,22)
InChIKeyHCKJSEVSXLSDOH-UHFFFAOYSA-N
MW364.81 g/mol
LogP2.80
Rot. Bonds3

About 6-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide

6-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 75796364) has the molecular formula C15H13ClN4O3S and a molecular weight of 364.81 g/mol. Its IUPAC name is 6-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
PubChem CID75796364
Molecular FormulaC15H13ClN4O3S
Molecular Weight364.81 g/mol
Exact Mass364.04
IUPAC Name6-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCC1(C(=O)Nc2nnc(C3CC3)s2)Oc2ccc(Cl)cc2NC1=O
InChIInChI=1S/C15H13ClN4O3S/c1-15(12(21)17-9-6-8(16)4-5-10(9)23-15)13(22)18-14-20-19-11(24-14)7-2-3-7/h4-7H,2-3H2,1H3,(H,17,21)(H,18,20,22)
InChIKeyHCKJSEVSXLSDOH-UHFFFAOYSA-N
XLogP2.80
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56730176
6-chloro-N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56730123
6-chloro-N-(4-chloro-2-fluorophenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796620
6-chloro-N-(2,6-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796573
6-chloro-2-methyl-N-(5-methyl-2-pyridinyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56730173
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75769864
2,6-dimethyl-3-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4H-1,4-benzoxazine-2-carboxamide
CID 75796173
(2R)-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 51717932
6-chloro-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796411
N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796081
(3R)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2,2-dimethyl-5-oxooxolane-3-carboxamide
CID 97425770
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 735968

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (CID 75796364) is 6-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is CC1(C(=O)Nc2nnc(C3CC3)s2)Oc2ccc(Cl)cc2NC1=O.
What is the InChIKey of 6-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is HCKJSEVSXLSDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O3S/c1-15(12(21)17-9-6-8(16)4-5-10(9)23-15)13(22)18-14-20-19-11(24-14)7-2-3-7/h4-7H,2-3H2,1H3,(H,17,21)(H,18,20,22).
What are the key properties of 6-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
6-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 364.81 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 75796364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).