(3S)-N-butyl-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide

C25H31N3O3S — CID 42544642

IUPAC(3S)-N-butyl-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide
SMILESCCCCN(C)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N([C@@H](C)c2cccs2)C3=O)C1
InChIInChI=1S/C25H31N3O3S/c1-4-5-13-26(3)23(29)18-9-7-14-27(16-18)20-11-6-10-19-22(20)25(31)28(24(19)30)17(2)21-12-8-15-32-21/h6,8,10-12,15,17-18H,4-5,7,9,13-14,16H2,1-3H3/t17-,18-/m0/s1
InChIKeyFYTTVGVBAPGMIF-ROUUACIJSA-N
MW453.61 g/mol
LogP4.58
Rot. Bonds7

About (3S)-N-butyl-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide

(3S)-N-butyl-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide (PubChem CID 42544642) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is (3S)-N-butyl-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-butyl-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide
PubChem CID42544642
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Name(3S)-N-butyl-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide
SMILESCCCCN(C)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N([C@@H](C)c2cccs2)C3=O)C1
InChIInChI=1S/C25H31N3O3S/c1-4-5-13-26(3)23(29)18-9-7-14-27(16-18)20-11-6-10-19-22(20)25(31)28(24(19)30)17(2)21-12-8-15-32-21/h6,8,10-12,15,17-18H,4-5,7,9,13-14,16H2,1-3H3/t17-,18-/m0/s1
InChIKeyFYTTVGVBAPGMIF-ROUUACIJSA-N
XLogP4.58
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-1-[1,3-dioxo-2-(1-thiophen-2-ylethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 45238878
(3S)-N-benzyl-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 125173671
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1,3-dioxo-2-(1-thiophen-2-ylethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 45175074
(3R)-N-cyclohexyl-1-[1,3-dioxo-2-[(1R)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 125156714
1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-(2-hydroxyethyl)-N-methylpiperidine-4-carboxamide
CID 125163864
4-[3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione
CID 45252976
4-[(3R)-3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-[(1S)-1-thiophen-2-ylethyl]isoindole-1,3-dione
CID 125178672
N-cyclohexyl-1-[1,3-dioxo-2-(1-thiophen-2-ylethyl)isoindol-4-yl]-N-methylpiperidine-4-carboxamide
CID 45210846
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]piperidine-3-carboxamide
CID 125169409
1-[1,3-dioxo-2-(1-thiophen-2-ylethyl)isoindol-4-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidine-3-carboxamide
CID 45244172
(3R)-N-cyclohexyl-1-[1,3-dioxo-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 42480164
4-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione
CID 45169785

Frequently Asked Questions

What is the IUPAC name of (3S)-N-butyl-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-butyl-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide (CID 42544642) is (3S)-N-butyl-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-butyl-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-butyl-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide is CCCCN(C)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N([C@@H](C)c2cccs2)C3=O)C1.
What is the InChIKey of (3S)-N-butyl-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide?
The InChIKey is FYTTVGVBAPGMIF-ROUUACIJSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-4-5-13-26(3)23(29)18-9-7-14-27(16-18)20-11-6-10-19-22(20)25(31)28(24(19)30)17(2)21-12-8-15-32-21/h6,8,10-12,15,17-18H,4-5,7,9,13-14,16H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of (3S)-N-butyl-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide?
(3S)-N-butyl-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide has a molecular weight of 453.61 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-butyl-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 42544642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).