1-[2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrrolidin-2-one

C12H18N4O2S2 — CID 17415678

IUPAC1-[2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrrolidin-2-one
SMILESCC(C)(C)Nc1nnc(SCC(=O)N2CCCC2=O)s1
InChIInChI=1S/C12H18N4O2S2/c1-12(2,3)13-10-14-15-11(20-10)19-7-9(18)16-6-4-5-8(16)17/h4-7H2,1-3H3,(H,13,14)
InChIKeyIXJBPGZAXICVNX-UHFFFAOYSA-N
MW314.44 g/mol
LogP1.99
Rot. Bonds4

About 1-[2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrrolidin-2-one

1-[2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrrolidin-2-one (PubChem CID 17415678) has the molecular formula C12H18N4O2S2 and a molecular weight of 314.44 g/mol. Its IUPAC name is 1-[2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrrolidin-2-one
PubChem CID17415678
Molecular FormulaC12H18N4O2S2
Molecular Weight314.44 g/mol
Exact Mass314.09
IUPAC Name1-[2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrrolidin-2-one
SMILESCC(C)(C)Nc1nnc(SCC(=O)N2CCCC2=O)s1
InChIInChI=1S/C12H18N4O2S2/c1-12(2,3)13-10-14-15-11(20-10)19-7-9(18)16-6-4-5-8(16)17/h4-7H2,1-3H3,(H,13,14)
InChIKeyIXJBPGZAXICVNX-UHFFFAOYSA-N
XLogP1.99
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrrolidin-2-one (CID 17415678) is 1-[2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrrolidin-2-one is CC(C)(C)Nc1nnc(SCC(=O)N2CCCC2=O)s1.
What is the InChIKey of 1-[2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrrolidin-2-one?
The InChIKey is IXJBPGZAXICVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S2/c1-12(2,3)13-10-14-15-11(20-10)19-7-9(18)16-6-4-5-8(16)17/h4-7H2,1-3H3,(H,13,14).
What are the key properties of 1-[2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrrolidin-2-one?
1-[2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrrolidin-2-one has a molecular weight of 314.44 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrrolidin-2-one is sourced from PubChem (CID 17415678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).