[(3S)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone

C19H23ClN4OS — CID 7482379

IUPAC[(3S)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@H]1CCCN(c2nc(Cc3ccc(Cl)cc3)ns2)C1)N1CCCC1
InChIInChI=1S/C19H23ClN4OS/c20-16-7-5-14(6-8-16)12-17-21-19(26-22-17)24-11-3-4-15(13-24)18(25)23-9-1-2-10-23/h5-8,15H,1-4,9-13H2/t15-/m0/s1
InChIKeyBIXKSTYBULRKNV-HNNXBMFYSA-N
MW390.94 g/mol
LogP3.62
Rot. Bonds4

About [(3S)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone

[(3S)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 7482379) has the molecular formula C19H23ClN4OS and a molecular weight of 390.94 g/mol. Its IUPAC name is [(3S)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3S)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID7482379
Molecular FormulaC19H23ClN4OS
Molecular Weight390.94 g/mol
Exact Mass390.13
IUPAC Name[(3S)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@H]1CCCN(c2nc(Cc3ccc(Cl)cc3)ns2)C1)N1CCCC1
InChIInChI=1S/C19H23ClN4OS/c20-16-7-5-14(6-8-16)12-17-21-19(26-22-17)24-11-3-4-15(13-24)18(25)23-9-1-2-10-23/h5-8,15H,1-4,9-13H2/t15-/m0/s1
InChIKeyBIXKSTYBULRKNV-HNNXBMFYSA-N
XLogP3.62
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.94
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 4011502
[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 3981910
[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 3944441
1-[4-[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carbonyl]piperazin-1-yl]ethanone
CID 3899521
[(3R)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
CID 7414456
1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carboxylic acid
CID 5236137
ethyl 4-[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 3927173
[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 3478297
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopentylmethanone
CID 5162481
cyclohexyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 3935705
cyclobutyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 5028110
cyclopentyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 5041952

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3S)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone (CID 7482379) is [(3S)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3S)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3S)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone is O=C([C@H]1CCCN(c2nc(Cc3ccc(Cl)cc3)ns2)C1)N1CCCC1.
What is the InChIKey of [(3S)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is BIXKSTYBULRKNV-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23ClN4OS/c20-16-7-5-14(6-8-16)12-17-21-19(26-22-17)24-11-3-4-15(13-24)18(25)23-9-1-2-10-23/h5-8,15H,1-4,9-13H2/t15-/m0/s1.
What are the key properties of [(3S)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
[(3S)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 390.94 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 7482379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).