(2S)-1-[1-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]pyrrolidine-2-carboxamide

C17H23N3O2S — CID 98756236

IUPAC(2S)-1-[1-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1C1CCN(C(=O)/C=C\c2cccs2)CC1
InChIInChI=1S/C17H23N3O2S/c18-17(22)15-4-1-9-20(15)13-7-10-19(11-8-13)16(21)6-5-14-3-2-12-23-14/h2-3,5-6,12-13,15H,1,4,7-11H2,(H2,18,22)/b6-5-/t15-/m0/s1
InChIKeyKCHIHSHRWWLJJG-YVACAVLKSA-N
MW333.46 g/mol
LogP1.70
Rot. Bonds4

About (2S)-1-[1-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]pyrrolidine-2-carboxamide

(2S)-1-[1-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 98756236) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is (2S)-1-[1-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[1-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID98756236
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name(2S)-1-[1-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1C1CCN(C(=O)/C=C\c2cccs2)CC1
InChIInChI=1S/C17H23N3O2S/c18-17(22)15-4-1-9-20(15)13-7-10-19(11-8-13)16(21)6-5-14-3-2-12-23-14/h2-3,5-6,12-13,15H,1,4,7-11H2,(H2,18,22)/b6-5-/t15-/m0/s1
InChIKeyKCHIHSHRWWLJJG-YVACAVLKSA-N
XLogP1.70
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-1-[1-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2R)-1-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]pyrrolidine-2-carboxamide
CID 95281489
1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-4-carboxamide
CID 51163837
(E)-1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 43415934
3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 1000917
1-[1-[(Z)-3-phenyl-2-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]pyrrolidine-2-carboxamide
CID 166197529
(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 134029930
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 81469045
3-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]-1,3-oxazinan-2-one
CID 3254480
(E)-1-(4-cyclobutyl-1,4-diazepan-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 131702219
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 79029428
3-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 119100052
5-phenyl-3-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]-1,3-oxazolidin-2-one
CID 3576442

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[1-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]pyrrolidine-2-carboxamide (CID 98756236) is (2S)-1-[1-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[1-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[1-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1C1CCN(C(=O)/C=C\c2cccs2)CC1.
What is the InChIKey of (2S)-1-[1-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is KCHIHSHRWWLJJG-YVACAVLKSA-N. The full InChI is InChI=1S/C17H23N3O2S/c18-17(22)15-4-1-9-20(15)13-7-10-19(11-8-13)16(21)6-5-14-3-2-12-23-14/h2-3,5-6,12-13,15H,1,4,7-11H2,(H2,18,22)/b6-5-/t15-/m0/s1.
What are the key properties of (2S)-1-[1-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]pyrrolidine-2-carboxamide?
(2S)-1-[1-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 333.46 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 98756236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).