6-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one

C19H17N5O4S — CID 24522668

IUPAC6-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(Cn2nnnc2SCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C19H17N5O4S/c1-27-14-5-2-12(3-6-14)9-24-19(21-22-23-24)29-11-16(25)13-4-7-17-15(8-13)20-18(26)10-28-17/h2-8H,9-11H2,1H3,(H,20,26)
InChIKeyAKXYOXYDCWFEBB-UHFFFAOYSA-N
MW411.44 g/mol
LogP2.04
Rot. Bonds7

About 6-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one

6-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one (PubChem CID 24522668) has the molecular formula C19H17N5O4S and a molecular weight of 411.44 g/mol. Its IUPAC name is 6-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one
PubChem CID24522668
Molecular FormulaC19H17N5O4S
Molecular Weight411.44 g/mol
Exact Mass411.10
IUPAC Name6-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(Cn2nnnc2SCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C19H17N5O4S/c1-27-14-5-2-12(3-6-14)9-24-19(21-22-23-24)29-11-16(25)13-4-7-17-15(8-13)20-18(26)10-28-17/h2-8H,9-11H2,1H3,(H,20,26)
InChIKeyAKXYOXYDCWFEBB-UHFFFAOYSA-N
XLogP2.04
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 7901557
6-[2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 2661098
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8548667
6-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]-4H-1,4-benzoxazin-3-one
CID 4826585
N-[2-(4-methoxyphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110763772
(4S)-5-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 41112487
6-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 7878668
6-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 2653212
2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 51244716
6-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 2338818
6-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 4822893
6-[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 6487542

Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one (CID 24522668) is 6-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one is COc1ccc(Cn2nnnc2SCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1.
What is the InChIKey of 6-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is AKXYOXYDCWFEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4S/c1-27-14-5-2-12(3-6-14)9-24-19(21-22-23-24)29-11-16(25)13-4-7-17-15(8-13)20-18(26)10-28-17/h2-8H,9-11H2,1H3,(H,20,26).
What are the key properties of 6-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one?
6-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 411.44 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 24522668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).