1-[5-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one

C21H27N7O2S — CID 20958127

IUPAC1-[5-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
SMILESO=C(C1CCCN(c2nnc(N3CCCC3=O)s2)C1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H27N7O2S/c29-18-7-4-10-28(18)21-24-23-20(31-21)27-9-3-5-16(15-27)19(30)26-13-11-25(12-14-26)17-6-1-2-8-22-17/h1-2,6,8,16H,3-5,7,9-15H2
InChIKeyNLBJQFWVGQKUKF-UHFFFAOYSA-N
MW441.56 g/mol
LogP1.63
Rot. Bonds4

About 1-[5-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one

1-[5-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one (PubChem CID 20958127) has the molecular formula C21H27N7O2S and a molecular weight of 441.56 g/mol. Its IUPAC name is 1-[5-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[5-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
PubChem CID20958127
Molecular FormulaC21H27N7O2S
Molecular Weight441.56 g/mol
Exact Mass441.19
IUPAC Name1-[5-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
SMILESO=C(C1CCCN(c2nnc(N3CCCC3=O)s2)C1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H27N7O2S/c29-18-7-4-10-28(18)21-24-23-20(31-21)27-9-3-5-16(15-27)19(30)26-13-11-25(12-14-26)17-6-1-2-8-22-17/h1-2,6,8,16H,3-5,7,9-15H2
InChIKeyNLBJQFWVGQKUKF-UHFFFAOYSA-N
XLogP1.63
TPSA85.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[5-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
CID 92710713
1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 20958272
1-[5-[4-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
CID 22513361
ethyl 1-[1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carbonyl]piperidine-4-carboxylate
CID 20958117
(3S)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 92678856
4-[(3R)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]-1H-pyridazin-6-one
CID 95115266
(4-pyridin-2-ylpiperazin-1-yl)-[(3S)-1-pyrido[2,3-b]pyrazin-7-ylpiperidin-3-yl]methanone
CID 95100890
(3R)-N-[(3-chlorophenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 92703757
[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 90519878
(4-methylsulfonyl-1,4-diazepan-1-yl)-[(3R)-1-pyridin-2-ylpiperidin-3-yl]methanone
CID 97433997
[1-(2,3-dimethylpyrido[2,3-b]pyrazin-7-yl)piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 53165999
[(3R)-1-(2,3-dimethylpyrido[2,3-b]pyrazin-7-yl)piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 95100960

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-[5-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one (CID 20958127) is 1-[5-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[5-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[5-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one is O=C(C1CCCN(c2nnc(N3CCCC3=O)s2)C1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 1-[5-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one?
The InChIKey is NLBJQFWVGQKUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O2S/c29-18-7-4-10-28(18)21-24-23-20(31-21)27-9-3-5-16(15-27)19(30)26-13-11-25(12-14-26)17-6-1-2-8-22-17/h1-2,6,8,16H,3-5,7,9-15H2.
What are the key properties of 1-[5-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one?
1-[5-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one has a molecular weight of 441.56 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 20958127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).