2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone

C20H22FN5OS3 — CID 38215863

IUPAC2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1nnc(NCc2ccc(F)cc2)s1)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C20H22FN5OS3/c21-16-5-3-15(4-6-16)12-22-19-23-24-20(30-19)29-14-18(27)26-9-7-25(8-10-26)13-17-2-1-11-28-17/h1-6,11H,7-10,12-14H2,(H,22,23)
InChIKeyVIRMTLFSAWFPHZ-UHFFFAOYSA-N
MW463.63 g/mol
LogP3.79
Rot. Bonds8

About 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone

2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 38215863) has the molecular formula C20H22FN5OS3 and a molecular weight of 463.63 g/mol. Its IUPAC name is 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
PubChem CID38215863
Molecular FormulaC20H22FN5OS3
Molecular Weight463.63 g/mol
Exact Mass463.10
IUPAC Name2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1nnc(NCc2ccc(F)cc2)s1)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C20H22FN5OS3/c21-16-5-3-15(4-6-16)12-22-19-23-24-20(30-19)29-14-18(27)26-9-7-25(8-10-26)13-17-2-1-11-28-17/h1-6,11H,7-10,12-14H2,(H,22,23)
InChIKeyVIRMTLFSAWFPHZ-UHFFFAOYSA-N
XLogP3.79
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(1S)-1-phenylethyl]piperazin-1-yl]ethanone
CID 30037209
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 46574933
ethyl 4-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 16576669
1-(4-methylpiperidin-1-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 16576646
1-(4-acetylpiperazin-1-yl)-2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9476620
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 8939675
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 35453237
2-(4-fluorophenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 51199298
N-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride
CID 171151142
2-(3-methylquinoxalin-2-yl)sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 35503083
(4-fluorophenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 60655593
N-(3,4-dihydro-2H-chromen-4-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 42920878

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone (CID 38215863) is 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone is O=C(CSc1nnc(NCc2ccc(F)cc2)s1)N1CCN(Cc2cccs2)CC1.
What is the InChIKey of 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is VIRMTLFSAWFPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5OS3/c21-16-5-3-15(4-6-16)12-22-19-23-24-20(30-19)29-14-18(27)26-9-7-25(8-10-26)13-17-2-1-11-28-17/h1-6,11H,7-10,12-14H2,(H,22,23).
What are the key properties of 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone?
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 463.63 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 38215863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).