(3S)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide

C21H27N5O2S — CID 92678856

IUPAC(3S)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide
SMILESO=C(NCCCc1ccccc1)[C@H]1CCCN(c2nnc(N3CCCC3=O)s2)C1
InChIInChI=1S/C21H27N5O2S/c27-18-11-6-14-26(18)21-24-23-20(29-21)25-13-5-10-17(15-25)19(28)22-12-4-9-16-7-2-1-3-8-16/h1-3,7-8,17H,4-6,9-15H2,(H,22,28)/t17-/m0/s1
InChIKeyLLVFYOYSYZARHJ-KRWDZBQOSA-N
MW413.55 g/mol
LogP2.63
Rot. Bonds7

About (3S)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide

(3S)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide (PubChem CID 92678856) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is (3S)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide
PubChem CID92678856
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Name(3S)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide
SMILESO=C(NCCCc1ccccc1)[C@H]1CCCN(c2nnc(N3CCCC3=O)s2)C1
InChIInChI=1S/C21H27N5O2S/c27-18-11-6-14-26(18)21-24-23-20(29-21)25-13-5-10-17(15-25)19(28)22-12-4-9-16-7-2-1-3-8-16/h1-3,7-8,17H,4-6,9-15H2,(H,22,28)/t17-/m0/s1
InChIKeyLLVFYOYSYZARHJ-KRWDZBQOSA-N
XLogP2.63
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[benzyl(ethyl)amino]propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 20958153
1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 22513389
N-(3-methoxypropyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 22513495
(3R)-N-[(3-chlorophenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 92703757
(3R)-N-[(4-ethylphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 92716296
1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 20958272
N-[(4-chlorophenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 20958277
(3R)-N-[(4-methylphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 92710814
N-[2-[cyclohexyl(methyl)amino]ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 20958161
(3S)-N-[2-(dipropylamino)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 92710753
(3R)-N-[(4-methoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 92710812
N-[(4-ethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 22513523

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide (CID 92678856) is (3S)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide is O=C(NCCCc1ccccc1)[C@H]1CCCN(c2nnc(N3CCCC3=O)s2)C1.
What is the InChIKey of (3S)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide?
The InChIKey is LLVFYOYSYZARHJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27N5O2S/c27-18-11-6-14-26(18)21-24-23-20(29-21)25-13-5-10-17(15-25)19(28)22-12-4-9-16-7-2-1-3-8-16/h1-3,7-8,17H,4-6,9-15H2,(H,22,28)/t17-/m0/s1.
What are the key properties of (3S)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide?
(3S)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide has a molecular weight of 413.55 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide is sourced from PubChem (CID 92678856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).