2-methyl-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]prop-2-en-1-one

C14H16N4OS2 — CID 108729798

IUPAC2-methyl-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
SMILESC=C(C)C(=O)N1CCN(c2nnc(-c3cccs3)s2)CC1
InChIInChI=1S/C14H16N4OS2/c1-10(2)13(19)17-5-7-18(8-6-17)14-16-15-12(21-14)11-4-3-9-20-11/h3-4,9H,1,5-8H2,2H3
InChIKeyJUMGPZMPEPBSFI-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.49
Rot. Bonds3

About 2-methyl-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]prop-2-en-1-one

2-methyl-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 108729798) has the molecular formula C14H16N4OS2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 2-methyl-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
PubChem CID108729798
Molecular FormulaC14H16N4OS2
Molecular Weight320.44 g/mol
Exact Mass320.08
IUPAC Name2-methyl-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
SMILESC=C(C)C(=O)N1CCN(c2nnc(-c3cccs3)s2)CC1
InChIInChI=1S/C14H16N4OS2/c1-10(2)13(19)17-5-7-18(8-6-17)14-16-15-12(21-14)11-4-3-9-20-11/h3-4,9H,1,5-8H2,2H3
InChIKeyJUMGPZMPEPBSFI-UHFFFAOYSA-N
XLogP2.49
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2-iodophenyl)-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 108753521
3-[butyl(methyl)amino]-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one
CID 108729889
2-(3,5-dimethylphenoxy)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
CID 108729896
N-[4-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 108753551
methyl 1-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxylate
CID 108773415
1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)ethanone
CID 108729868
(2-methyl-3-nitrophenyl)-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 108729908
4-(2-methylphenoxy)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
CID 108753605
2-thiophen-2-yl-5-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-1,3,4-thiadiazole
CID 108780934
2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
CID 108729866
1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-methylprop-2-en-1-one
CID 108729648
3-[(E)-3-oxo-3-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]prop-1-enyl]chromen-4-one
CID 108729893

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-methyl-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]prop-2-en-1-one (CID 108729798) is 2-methyl-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-methyl-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]prop-2-en-1-one is C=C(C)C(=O)N1CCN(c2nnc(-c3cccs3)s2)CC1.
What is the InChIKey of 2-methyl-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is JUMGPZMPEPBSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS2/c1-10(2)13(19)17-5-7-18(8-6-17)14-16-15-12(21-14)11-4-3-9-20-11/h3-4,9H,1,5-8H2,2H3.
What are the key properties of 2-methyl-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]prop-2-en-1-one?
2-methyl-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 320.44 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 108729798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).