3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(furan-2-ylmethyl)amino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one

C28H28F3N5O2S — CID 3365921

IUPAC3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(furan-2-ylmethyl)amino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCN(Cc1ccco1)c1nc(Cc2ccccc2)ns1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H28F3N5O2S/c29-28(30,31)22-8-4-9-23(19-22)34-13-15-35(16-14-34)26(37)11-12-36(20-24-10-5-17-38-24)27-32-25(33-39-27)18-21-6-2-1-3-7-21/h1-10,17,19H,11-16,18,20H2
InChIKeyWZTWTTSYOKWKQU-UHFFFAOYSA-N
MW555.63 g/mol
LogP5.49
Rot. Bonds9

About 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(furan-2-ylmethyl)amino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one

3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(furan-2-ylmethyl)amino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one (PubChem CID 3365921) has the molecular formula C28H28F3N5O2S and a molecular weight of 555.63 g/mol. Its IUPAC name is 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(furan-2-ylmethyl)amino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(furan-2-ylmethyl)amino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
PubChem CID3365921
Molecular FormulaC28H28F3N5O2S
Molecular Weight555.63 g/mol
Exact Mass555.19
IUPAC Name3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(furan-2-ylmethyl)amino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCN(Cc1ccco1)c1nc(Cc2ccccc2)ns1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H28F3N5O2S/c29-28(30,31)22-8-4-9-23(19-22)34-13-15-35(16-14-34)26(37)11-12-36(20-24-10-5-17-38-24)27-32-25(33-39-27)18-21-6-2-1-3-7-21/h1-10,17,19H,11-16,18,20H2
InChIKeyWZTWTTSYOKWKQU-UHFFFAOYSA-N
XLogP5.49
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.63
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]propan-1-one
CID 3599715
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]-1-morpholin-4-ylpropan-1-one
CID 4280422
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
CID 5041950
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methoxyethyl)amino]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
CID 3351938
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(furan-2-ylmethyl)amino]-N-propan-2-ylpropanamide
CID 3956050
2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3548603
3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 4045038
3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 4651685
N-[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 27548713
3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 4004629
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-1-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-one
CID 4561530
3-[furan-2-ylmethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-propylpropanamide
CID 4018276

Frequently Asked Questions

What is the IUPAC name of 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(furan-2-ylmethyl)amino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(furan-2-ylmethyl)amino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one (CID 3365921) is 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(furan-2-ylmethyl)amino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(furan-2-ylmethyl)amino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(furan-2-ylmethyl)amino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one is O=C(CCN(Cc1ccco1)c1nc(Cc2ccccc2)ns1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(furan-2-ylmethyl)amino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The InChIKey is WZTWTTSYOKWKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O2S/c29-28(30,31)22-8-4-9-23(19-22)34-13-15-35(16-14-34)26(37)11-12-36(20-24-10-5-17-38-24)27-32-25(33-39-27)18-21-6-2-1-3-7-21/h1-10,17,19H,11-16,18,20H2.
What are the key properties of 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(furan-2-ylmethyl)amino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(furan-2-ylmethyl)amino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 555.63 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(furan-2-ylmethyl)amino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 3365921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).