4-acetyl-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C20H18N4O3S — CID 18194477

IUPAC4-acetyl-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(=O)N1CC(C(=O)Nc2nnc(Cc3ccccc3)s2)Oc2ccccc21
InChIInChI=1S/C20H18N4O3S/c1-13(25)24-12-17(27-16-10-6-5-9-15(16)24)19(26)21-20-23-22-18(28-20)11-14-7-3-2-4-8-14/h2-10,17H,11-12H2,1H3,(H,21,23,26)
InChIKeyHYOWFRVMCPNIAR-UHFFFAOYSA-N
MW394.46 g/mol
LogP2.88
Rot. Bonds4

About 4-acetyl-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-acetyl-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 18194477) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 4-acetyl-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID18194477
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name4-acetyl-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(=O)N1CC(C(=O)Nc2nnc(Cc3ccccc3)s2)Oc2ccccc21
InChIInChI=1S/C20H18N4O3S/c1-13(25)24-12-17(27-16-10-6-5-9-15(16)24)19(26)21-20-23-22-18(28-20)11-14-7-3-2-4-8-14/h2-10,17H,11-12H2,1H3,(H,21,23,26)
InChIKeyHYOWFRVMCPNIAR-UHFFFAOYSA-N
XLogP2.88
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-4-acetyl-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41183265
4-acetyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18104204
4-acetyl-N-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17397572
(2S)-4-acetyl-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51640478
(2R)-4-acetyl-N-(1-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51537801
4-acetyl-N-(2,6-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18194453
4-acetyl-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43036556
4-acetyl-N-(4-carbamoylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 45281354
(2R)-4-acetyl-N-(4-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25340998
4-acetyl-N-(3,4-dichlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43029722
(3R)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-tert-butyl-5-oxopyrrolidine-3-carboxamide
CID 9352606
N-[(4-acetamidophenyl)methyl]-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18154126

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-acetyl-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 18194477) is 4-acetyl-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-acetyl-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(=O)N1CC(C(=O)Nc2nnc(Cc3ccccc3)s2)Oc2ccccc21.
What is the InChIKey of 4-acetyl-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is HYOWFRVMCPNIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-13(25)24-12-17(27-16-10-6-5-9-15(16)24)19(26)21-20-23-22-18(28-20)11-14-7-3-2-4-8-14/h2-10,17H,11-12H2,1H3,(H,21,23,26).
What are the key properties of 4-acetyl-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-acetyl-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 394.46 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 18194477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).