2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone

C13H14N4O2S2 — CID 102630668

IUPAC2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
SMILESNCc1nnc(SCC(=O)N2CCSc3ccccc32)o1
InChIInChI=1S/C13H14N4O2S2/c14-7-11-15-16-13(19-11)21-8-12(18)17-5-6-20-10-4-2-1-3-9(10)17/h1-4H,5-8,14H2
InChIKeyAJTWTALSLWHLIX-UHFFFAOYSA-N
MW322.42 g/mol
LogP1.76
Rot. Bonds4

About 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone

2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone (PubChem CID 102630668) has the molecular formula C13H14N4O2S2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
PubChem CID102630668
Molecular FormulaC13H14N4O2S2
Molecular Weight322.42 g/mol
Exact Mass322.06
IUPAC Name2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
SMILESNCc1nnc(SCC(=O)N2CCSc3ccccc32)o1
InChIInChI=1S/C13H14N4O2S2/c14-7-11-15-16-13(19-11)21-8-12(18)17-5-6-20-10-4-2-1-3-9(10)17/h1-4H,5-8,14H2
InChIKeyAJTWTALSLWHLIX-UHFFFAOYSA-N
XLogP1.76
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
2-(2-bromophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 36988349
2-[(3-amino-4-pyridinyl)sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 43299599
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 84602290
7-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)heptan-1-one
CID 61260595
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 51088034
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(2-methylquinazolin-4-yl)sulfanylethanone
CID 84601928
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 31145713
2-(2-amino-1,3-thiazol-4-yl)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 62798044
[4-(aminomethyl)phenyl]-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 61260592
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 27715214
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 42886756

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
The IUPAC name of 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone (CID 102630668) is 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone.
What is the SMILES notation for 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
The canonical SMILES for 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone is NCc1nnc(SCC(=O)N2CCSc3ccccc32)o1.
What is the InChIKey of 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
The InChIKey is AJTWTALSLWHLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S2/c14-7-11-15-16-13(19-11)21-8-12(18)17-5-6-20-10-4-2-1-3-9(10)17/h1-4H,5-8,14H2.
What are the key properties of 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone has a molecular weight of 322.42 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone is sourced from PubChem (CID 102630668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).