N-[3-[benzyl(ethyl)amino]propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide

C24H34N6O2S — CID 20958153

IUPACN-[3-[benzyl(ethyl)amino]propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
SMILESCCN(CCCNC(=O)C1CCCN(c2nnc(N3CCCC3=O)s2)C1)Cc1ccccc1
InChIInChI=1S/C24H34N6O2S/c1-2-28(17-19-9-4-3-5-10-19)14-8-13-25-22(32)20-11-6-15-29(18-20)23-26-27-24(33-23)30-16-7-12-21(30)31/h3-5,9-10,20H,2,6-8,11-18H2,1H3,(H,25,32)
InChIKeySHZSZCOMVXRYSA-UHFFFAOYSA-N
MW470.64 g/mol
LogP2.91
Rot. Bonds10

About N-[3-[benzyl(ethyl)amino]propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide

N-[3-[benzyl(ethyl)amino]propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide (PubChem CID 20958153) has the molecular formula C24H34N6O2S and a molecular weight of 470.64 g/mol. Its IUPAC name is N-[3-[benzyl(ethyl)amino]propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[benzyl(ethyl)amino]propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
PubChem CID20958153
Molecular FormulaC24H34N6O2S
Molecular Weight470.64 g/mol
Exact Mass470.25
IUPAC NameN-[3-[benzyl(ethyl)amino]propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
SMILESCCN(CCCNC(=O)C1CCCN(c2nnc(N3CCCC3=O)s2)C1)Cc1ccccc1
InChIInChI=1S/C24H34N6O2S/c1-2-28(17-19-9-4-3-5-10-19)14-8-13-25-22(32)20-11-6-15-29(18-20)23-26-27-24(33-23)30-16-7-12-21(30)31/h3-5,9-10,20H,2,6-8,11-18H2,1H3,(H,25,32)
InChIKeySHZSZCOMVXRYSA-UHFFFAOYSA-N
XLogP2.91
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 92678856
(3S)-N-[2-(dipropylamino)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 92710753
N-[3-(diethylamino)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 22513379
(3S)-N-[2-[butyl(thiophen-2-ylmethyl)amino]ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 92710791
N-[3-[benzyl(propan-2-yl)amino]propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 22513416
N-(3-methoxypropyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 22513495
N-[2-[cyclohexyl(methyl)amino]ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 20958161
(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-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 22513389
(3R)-N-[(4-methylphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 92710814
(3R)-N-[(3-chlorophenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 92703757
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 N-[3-[benzyl(ethyl)amino]propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
The IUPAC name of N-[3-[benzyl(ethyl)amino]propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide (CID 20958153) is N-[3-[benzyl(ethyl)amino]propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-[3-[benzyl(ethyl)amino]propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
The canonical SMILES for N-[3-[benzyl(ethyl)amino]propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide is CCN(CCCNC(=O)C1CCCN(c2nnc(N3CCCC3=O)s2)C1)Cc1ccccc1.
What is the InChIKey of N-[3-[benzyl(ethyl)amino]propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
The InChIKey is SHZSZCOMVXRYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O2S/c1-2-28(17-19-9-4-3-5-10-19)14-8-13-25-22(32)20-11-6-15-29(18-20)23-26-27-24(33-23)30-16-7-12-21(30)31/h3-5,9-10,20H,2,6-8,11-18H2,1H3,(H,25,32).
What are the key properties of N-[3-[benzyl(ethyl)amino]propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
N-[3-[benzyl(ethyl)amino]propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide has a molecular weight of 470.64 g/mol, XLogP of 2.91, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(ethyl)amino]propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 20958153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).