2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone

C23H25ClN4O3S3 — CID 110829271

IUPAC2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
SMILESCC1CCN(S(=O)(=O)c2cccc(C(=O)CNc3nnc(SCc4ccccc4Cl)s3)c2)CC1
InChIInChI=1S/C23H25ClN4O3S3/c1-16-9-11-28(12-10-16)34(30,31)19-7-4-6-17(13-19)21(29)14-25-22-26-27-23(33-22)32-15-18-5-2-3-8-20(18)24/h2-8,13,16H,9-12,14-15H2,1H3,(H,25,26)
InChIKeyWHGDRJGPTMCQTO-UHFFFAOYSA-N
MW537.13 g/mol
LogP5.20
Rot. Bonds9

About 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone

2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone (PubChem CID 110829271) has the molecular formula C23H25ClN4O3S3 and a molecular weight of 537.13 g/mol. Its IUPAC name is 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone.

Molecular Properties

Compound Name2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
PubChem CID110829271
Molecular FormulaC23H25ClN4O3S3
Molecular Weight537.13 g/mol
Exact Mass536.08
IUPAC Name2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
SMILESCC1CCN(S(=O)(=O)c2cccc(C(=O)CNc3nnc(SCc4ccccc4Cl)s3)c2)CC1
InChIInChI=1S/C23H25ClN4O3S3/c1-16-9-11-28(12-10-16)34(30,31)19-7-4-6-17(13-19)21(29)14-25-22-26-27-23(33-22)32-15-18-5-2-3-8-20(18)24/h2-8,13,16H,9-12,14-15H2,1H3,(H,25,26)
InChIKeyWHGDRJGPTMCQTO-UHFFFAOYSA-N
XLogP5.20
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.13
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110829132
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829822
1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110829236
ethyl 1-[3-[2-[[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110830354
3-(4-methylpiperidin-1-yl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100539032
3-(4-methylpiperidin-1-yl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100725108
2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829287
2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828958
3-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]-N,N-dimethylbenzenesulfonamide
CID 110828856
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110829098
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethanone
CID 110829787
2-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829317

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The IUPAC name of 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone (CID 110829271) is 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone.
What is the SMILES notation for 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The canonical SMILES for 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone is CC1CCN(S(=O)(=O)c2cccc(C(=O)CNc3nnc(SCc4ccccc4Cl)s3)c2)CC1.
What is the InChIKey of 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The InChIKey is WHGDRJGPTMCQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3S3/c1-16-9-11-28(12-10-16)34(30,31)19-7-4-6-17(13-19)21(29)14-25-22-26-27-23(33-22)32-15-18-5-2-3-8-20(18)24/h2-8,13,16H,9-12,14-15H2,1H3,(H,25,26).
What are the key properties of 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone has a molecular weight of 537.13 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone is sourced from PubChem (CID 110829271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).