(3S)-N-[2-[butyl(thiophen-2-ylmethyl)amino]ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide

C23H34N6O2S2 — CID 92710791

IUPAC(3S)-N-[2-[butyl(thiophen-2-ylmethyl)amino]ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
SMILESCCCCN(CCNC(=O)[C@H]1CCCN(c2nnc(N3CCCC3=O)s2)C1)Cc1cccs1
InChIInChI=1S/C23H34N6O2S2/c1-2-3-11-27(17-19-8-6-15-32-19)14-10-24-21(31)18-7-4-12-28(16-18)22-25-26-23(33-22)29-13-5-9-20(29)30/h6,8,15,18H,2-5,7,9-14,16-17H2,1H3,(H,24,31)/t18-/m0/s1
InChIKeyVOYWOTRNZYGEEH-SFHVURJKSA-N
MW490.70 g/mol
LogP3.36
Rot. Bonds11

About (3S)-N-[2-[butyl(thiophen-2-ylmethyl)amino]ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide

(3S)-N-[2-[butyl(thiophen-2-ylmethyl)amino]ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide (PubChem CID 92710791) has the molecular formula C23H34N6O2S2 and a molecular weight of 490.70 g/mol. Its IUPAC name is (3S)-N-[2-[butyl(thiophen-2-ylmethyl)amino]ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-[butyl(thiophen-2-ylmethyl)amino]ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
PubChem CID92710791
Molecular FormulaC23H34N6O2S2
Molecular Weight490.70 g/mol
Exact Mass490.22
IUPAC Name(3S)-N-[2-[butyl(thiophen-2-ylmethyl)amino]ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
SMILESCCCCN(CCNC(=O)[C@H]1CCCN(c2nnc(N3CCCC3=O)s2)C1)Cc1cccs1
InChIInChI=1S/C23H34N6O2S2/c1-2-3-11-27(17-19-8-6-15-32-19)14-10-24-21(31)18-7-4-12-28(16-18)22-25-26-23(33-22)29-13-5-9-20(29)30/h6,8,15,18H,2-5,7,9-14,16-17H2,1H3,(H,24,31)/t18-/m0/s1
InChIKeyVOYWOTRNZYGEEH-SFHVURJKSA-N
XLogP3.36
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.70
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3S)-N-[2-(dipropylamino)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 92710753
N-[3-[benzyl(ethyl)amino]propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 20958153
N-[2-[cyclohexyl(methyl)amino]ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 20958161
(3S)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 92678856
N-(3-methoxypropyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 22513495
N-butyl-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 20958204
(3R)-N-[(4-ethylphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 92716296
N-[3-(diethylamino)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 22513379
(3R)-N-[(4-methylphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 92710814
N-[(4-ethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 22513523
1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 20958272
N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 20958285

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[butyl(thiophen-2-ylmethyl)amino]ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
The IUPAC name of (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) is (3S)-N-[2-[butyl(thiophen-2-ylmethyl)amino]ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-[butyl(thiophen-2-ylmethyl)amino]ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-[butyl(thiophen-2-ylmethyl)amino]ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide is CCCCN(CCNC(=O)[C@H]1CCCN(c2nnc(N3CCCC3=O)s2)C1)Cc1cccs1.
What is the InChIKey of (3S)-N-[2-[butyl(thiophen-2-ylmethyl)amino]ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
The InChIKey is VOYWOTRNZYGEEH-SFHVURJKSA-N. The full InChI is InChI=1S/C23H34N6O2S2/c1-2-3-11-27(17-19-8-6-15-32-19)14-10-24-21(31)18-7-4-12-28(16-18)22-25-26-23(33-22)29-13-5-9-20(29)30/h6,8,15,18H,2-5,7,9-14,16-17H2,1H3,(H,24,31)/t18-/m0/s1.
What are the key properties of (3S)-N-[2-[butyl(thiophen-2-ylmethyl)amino]ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
(3S)-N-[2-[butyl(thiophen-2-ylmethyl)amino]ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide has a molecular weight of 490.70 g/mol, XLogP of 3.36, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[butyl(thiophen-2-ylmethyl)amino]ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 92710791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).