(2R)-4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C13H12N4O3S2 — CID 41488091

IUPAC(2R)-4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)[C@H]1CN(C(=O)CSc2nncs2)c2ccccc2O1
InChIInChI=1S/C13H12N4O3S2/c14-12(19)10-5-17(8-3-1-2-4-9(8)20-10)11(18)6-21-13-16-15-7-22-13/h1-4,7,10H,5-6H2,(H2,14,19)/t10-/m1/s1
InChIKeyNXYNZMJYJHCOBG-SNVBAGLBSA-N
MW336.40 g/mol
LogP0.91
Rot. Bonds4

About (2R)-4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 41488091) has the molecular formula C13H12N4O3S2 and a molecular weight of 336.40 g/mol. Its IUPAC name is (2R)-4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID41488091
Molecular FormulaC13H12N4O3S2
Molecular Weight336.40 g/mol
Exact Mass336.04
IUPAC Name(2R)-4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)[C@H]1CN(C(=O)CSc2nncs2)c2ccccc2O1
InChIInChI=1S/C13H12N4O3S2/c14-12(19)10-5-17(8-3-1-2-4-9(8)20-10)11(18)6-21-13-16-15-7-22-13/h1-4,7,10H,5-6H2,(H2,14,19)/t10-/m1/s1
InChIKeyNXYNZMJYJHCOBG-SNVBAGLBSA-N
XLogP0.91
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

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Related Compounds

4-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 47015845
4-[2-(azetidin-3-yl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 64611011
4-[2-(ethylamino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 60703361
4-(1,3,4-thiadiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 61192830
(2R)-4-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25373042
4-[2-(propylamino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 60703399
(2S)-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8023719
(2S)-4-[2-(4-carbamoyl-1-oxophthalazin-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41022772
(2S)-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 129365095
(2R)-4-[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42157197
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 46607587
(2R)-4-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 40986506

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 41488091) is (2R)-4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is NC(=O)[C@H]1CN(C(=O)CSc2nncs2)c2ccccc2O1.
What is the InChIKey of (2R)-4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is NXYNZMJYJHCOBG-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H12N4O3S2/c14-12(19)10-5-17(8-3-1-2-4-9(8)20-10)11(18)6-21-13-16-15-7-22-13/h1-4,7,10H,5-6H2,(H2,14,19)/t10-/m1/s1.
What are the key properties of (2R)-4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 336.40 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 41488091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).