3-[butyl(methyl)amino]-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one

C18H27N5OS2 — CID 108729889

IUPAC3-[butyl(methyl)amino]-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one
SMILESCCCCN(C)CCC(=O)N1CCN(c2nnc(-c3cccs3)s2)CC1
InChIInChI=1S/C18H27N5OS2/c1-3-4-8-21(2)9-7-16(24)22-10-12-23(13-11-22)18-20-19-17(26-18)15-6-5-14-25-15/h5-6,14H,3-4,7-13H2,1-2H3
InChIKeyLKXNFHNRDHCWFS-UHFFFAOYSA-N
MW393.58 g/mol
LogP3.04
Rot. Bonds8

About 3-[butyl(methyl)amino]-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one

3-[butyl(methyl)amino]-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one (PubChem CID 108729889) has the molecular formula C18H27N5OS2 and a molecular weight of 393.58 g/mol. Its IUPAC name is 3-[butyl(methyl)amino]-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[butyl(methyl)amino]-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one
PubChem CID108729889
Molecular FormulaC18H27N5OS2
Molecular Weight393.58 g/mol
Exact Mass393.17
IUPAC Name3-[butyl(methyl)amino]-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one
SMILESCCCCN(C)CCC(=O)N1CCN(c2nnc(-c3cccs3)s2)CC1
InChIInChI=1S/C18H27N5OS2/c1-3-4-8-21(2)9-7-16(24)22-10-12-23(13-11-22)18-20-19-17(26-18)15-6-5-14-25-15/h5-6,14H,3-4,7-13H2,1-2H3
InChIKeyLKXNFHNRDHCWFS-UHFFFAOYSA-N
XLogP3.04
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.58
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2-methylphenoxy)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
CID 108753605
2-methyl-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 108729798
2-(3,5-dimethylphenoxy)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
CID 108729896
1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)ethanone
CID 108729868
3-[butyl(methyl)amino]-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 109029274
(2-iodophenyl)-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 108753521
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
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
(2-methyl-3-nitrophenyl)-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 108729908
1-(4-benzylpiperazin-1-yl)-3-[butyl(methyl)amino]propan-1-one
CID 109026864
1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one
CID 158048076

Frequently Asked Questions

What is the IUPAC name of 3-[butyl(methyl)amino]-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[butyl(methyl)amino]-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one (CID 108729889) is 3-[butyl(methyl)amino]-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[butyl(methyl)amino]-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[butyl(methyl)amino]-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one is CCCCN(C)CCC(=O)N1CCN(c2nnc(-c3cccs3)s2)CC1.
What is the InChIKey of 3-[butyl(methyl)amino]-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one?
The InChIKey is LKXNFHNRDHCWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5OS2/c1-3-4-8-21(2)9-7-16(24)22-10-12-23(13-11-22)18-20-19-17(26-18)15-6-5-14-25-15/h5-6,14H,3-4,7-13H2,1-2H3.
What are the key properties of 3-[butyl(methyl)amino]-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one?
3-[butyl(methyl)amino]-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one has a molecular weight of 393.58 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(methyl)amino]-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 108729889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).