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

C28H29N3O3S — CID 125173671

IUPAC(3S)-N-benzyl-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide
SMILESC[C@@H](c1cccs1)N1C(=O)c2cccc(N3CCC[C@H](C(=O)N(C)Cc4ccccc4)C3)c2C1=O
InChIInChI=1S/C28H29N3O3S/c1-19(24-14-8-16-35-24)31-27(33)22-12-6-13-23(25(22)28(31)34)30-15-7-11-21(18-30)26(32)29(2)17-20-9-4-3-5-10-20/h3-6,8-10,12-14,16,19,21H,7,11,15,17-18H2,1-2H3/t19-,21-/m0/s1
InChIKeyCPJYTZFANXGWOL-FPOVZHCZSA-N
MW487.63 g/mol
LogP4.98
Rot. Bonds6

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

(3S)-N-benzyl-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide (PubChem CID 125173671) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is (3S)-N-benzyl-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-benzyl-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide
PubChem CID125173671
Molecular FormulaC28H29N3O3S
Molecular Weight487.63 g/mol
Exact Mass487.19
IUPAC Name(3S)-N-benzyl-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide
SMILESC[C@@H](c1cccs1)N1C(=O)c2cccc(N3CCC[C@H](C(=O)N(C)Cc4ccccc4)C3)c2C1=O
InChIInChI=1S/C28H29N3O3S/c1-19(24-14-8-16-35-24)31-27(33)22-12-6-13-23(25(22)28(31)34)30-15-7-11-21(18-30)26(32)29(2)17-20-9-4-3-5-10-20/h3-6,8-10,12-14,16,19,21H,7,11,15,17-18H2,1-2H3/t19-,21-/m0/s1
InChIKeyCPJYTZFANXGWOL-FPOVZHCZSA-N
XLogP4.98
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 54.98
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

(3S)-N-butyl-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 42544642
N-butyl-1-[1,3-dioxo-2-(1-thiophen-2-ylethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 45238878
(3R)-N-cyclohexyl-1-[1,3-dioxo-2-[(1R)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 125156714
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1,3-dioxo-2-(1-thiophen-2-ylethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 45175074
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
(3R)-N-benzyl-1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 42480022
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
(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
N-cyclohexyl-1-[1,3-dioxo-2-(1-thiophen-2-ylethyl)isoindol-4-yl]-N-methylpiperidine-4-carboxamide
CID 45210846
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
N-benzyl-1-[1,3-dioxo-2-(thiophen-2-ylmethyl)isoindol-4-yl]-N-ethylpiperidine-3-carboxamide
CID 118754313

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-benzyl-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide (CID 125173671) is (3S)-N-benzyl-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-benzyl-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-benzyl-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide is C[C@@H](c1cccs1)N1C(=O)c2cccc(N3CCC[C@H](C(=O)N(C)Cc4ccccc4)C3)c2C1=O.
What is the InChIKey of (3S)-N-benzyl-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide?
The InChIKey is CPJYTZFANXGWOL-FPOVZHCZSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-19(24-14-8-16-35-24)31-27(33)22-12-6-13-23(25(22)28(31)34)30-15-7-11-21(18-30)26(32)29(2)17-20-9-4-3-5-10-20/h3-6,8-10,12-14,16,19,21H,7,11,15,17-18H2,1-2H3/t19-,21-/m0/s1.
What are the key properties of (3S)-N-benzyl-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide?
(3S)-N-benzyl-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide has a molecular weight of 487.63 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-benzyl-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 125173671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).