2-[2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylacetic acid

C12H18N4O3S2 — CID 146092856

IUPAC2-[2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylacetic acid
SMILESCc1nsc(N2CCCN(C(=O)CSCC(=O)O)CC2)n1
InChIInChI=1S/C12H18N4O3S2/c1-9-13-12(21-14-9)16-4-2-3-15(5-6-16)10(17)7-20-8-11(18)19/h2-8H2,1H3,(H,18,19)
InChIKeyWGDSYKHNAPLLJO-UHFFFAOYSA-N
MW330.44 g/mol
LogP0.70
Rot. Bonds5

About 2-[2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylacetic acid

2-[2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylacetic acid (PubChem CID 146092856) has the molecular formula C12H18N4O3S2 and a molecular weight of 330.44 g/mol. Its IUPAC name is 2-[2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylacetic acid
PubChem CID146092856
Molecular FormulaC12H18N4O3S2
Molecular Weight330.44 g/mol
Exact Mass330.08
IUPAC Name2-[2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylacetic acid
SMILESCc1nsc(N2CCCN(C(=O)CSCC(=O)O)CC2)n1
InChIInChI=1S/C12H18N4O3S2/c1-9-13-12(21-14-9)16-4-2-3-15(5-6-16)10(17)7-20-8-11(18)19/h2-8H2,1H3,(H,18,19)
InChIKeyWGDSYKHNAPLLJO-UHFFFAOYSA-N
XLogP0.70
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylacetic acid (CID 146092856) is 2-[2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylacetic acid is Cc1nsc(N2CCCN(C(=O)CSCC(=O)O)CC2)n1.
What is the InChIKey of 2-[2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is WGDSYKHNAPLLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S2/c1-9-13-12(21-14-9)16-4-2-3-15(5-6-16)10(17)7-20-8-11(18)19/h2-8H2,1H3,(H,18,19).
What are the key properties of 2-[2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylacetic acid?
2-[2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 330.44 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 146092856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).