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

C23H34N4O2S — CID 7271100

IUPAC3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCCCCN(CCC(=O)N1CCC(C)CC1)c1nc(Cc2cccc(OC)c2)ns1
InChIInChI=1S/C23H34N4O2S/c1-4-5-12-27(15-11-22(28)26-13-9-18(2)10-14-26)23-24-21(25-30-23)17-19-7-6-8-20(16-19)29-3/h6-8,16,18H,4-5,9-15,17H2,1-3H3
InChIKeyMMWCSQISFGJWII-UHFFFAOYSA-N
MW430.62 g/mol
LogP4.39
Rot. Bonds10

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

3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one (PubChem CID 7271100) has the molecular formula C23H34N4O2S and a molecular weight of 430.62 g/mol. Its IUPAC name is 3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one
PubChem CID7271100
Molecular FormulaC23H34N4O2S
Molecular Weight430.62 g/mol
Exact Mass430.24
IUPAC Name3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCCCCN(CCC(=O)N1CCC(C)CC1)c1nc(Cc2cccc(OC)c2)ns1
InChIInChI=1S/C23H34N4O2S/c1-4-5-12-27(15-11-22(28)26-13-9-18(2)10-14-26)23-24-21(25-30-23)17-19-7-6-8-20(16-19)29-3/h6-8,16,18H,4-5,9-15,17H2,1-3H3
InChIKeyMMWCSQISFGJWII-UHFFFAOYSA-N
XLogP4.39
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.62
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[(2R)-butan-2-yl]-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 7337544
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one
CID 4261716
3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-phenylethyl)propanamide
CID 4209267
1-(4-ethylpiperazin-1-yl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propan-1-one
CID 3967227
3-[butan-2-yl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 46124511
1-[3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoyl]piperidine-4-carboxamide
CID 42776933
1-(4-acetylpiperazin-1-yl)-3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one
CID 46124527
3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 7271691
3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]propanamide
CID 4559857
2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-piperidin-1-ylethanone
CID 4035762
[(2S)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 7235054
1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]octan-1-one
CID 4692020

Frequently Asked Questions

What is the IUPAC name of 3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one (CID 7271100) is 3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one is CCCCN(CCC(=O)N1CCC(C)CC1)c1nc(Cc2cccc(OC)c2)ns1.
What is the InChIKey of 3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one?
The InChIKey is MMWCSQISFGJWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2S/c1-4-5-12-27(15-11-22(28)26-13-9-18(2)10-14-26)23-24-21(25-30-23)17-19-7-6-8-20(16-19)29-3/h6-8,16,18H,4-5,9-15,17H2,1-3H3.
What are the key properties of 3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one?
3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one has a molecular weight of 430.62 g/mol, XLogP of 4.39, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 7271100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).