(3S)-N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide

C30H30N4O3S — CID 125168035

IUPAC(3S)-N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
SMILESCc1nc2ccc(N3C(=O)c4cccc(N5CCC[C@H](C(=O)NC[C@H]6C[C@@H]7C=C[C@H]6C7)C5)c4C3=O)cc2s1
InChIInChI=1S/C30H30N4O3S/c1-17-32-24-10-9-22(14-26(24)38-17)34-29(36)23-5-2-6-25(27(23)30(34)37)33-11-3-4-20(16-33)28(35)31-15-21-13-18-7-8-19(21)12-18/h2,5-10,14,18-21H,3-4,11-13,15-16H2,1H3,(H,31,35)/t18-,19+,20+,21-/m1/s1
InChIKeyARYXNWAFKYUCPW-IVAOSVALSA-N
MW526.66 g/mol
LogP4.95
Rot. Bonds5

About (3S)-N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide

(3S)-N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide (PubChem CID 125168035) has the molecular formula C30H30N4O3S and a molecular weight of 526.66 g/mol. Its IUPAC name is (3S)-N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
PubChem CID125168035
Molecular FormulaC30H30N4O3S
Molecular Weight526.66 g/mol
Exact Mass526.20
IUPAC Name(3S)-N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
SMILESCc1nc2ccc(N3C(=O)c4cccc(N5CCC[C@H](C(=O)NC[C@H]6C[C@@H]7C=C[C@H]6C7)C5)c4C3=O)cc2s1
InChIInChI=1S/C30H30N4O3S/c1-17-32-24-10-9-22(14-26(24)38-17)34-29(36)23-5-2-6-25(27(23)30(34)37)33-11-3-4-20(16-33)28(35)31-15-21-13-18-7-8-19(21)12-18/h2,5-10,14,18-21H,3-4,11-13,15-16H2,1H3,(H,31,35)/t18-,19+,20+,21-/m1/s1
InChIKeyARYXNWAFKYUCPW-IVAOSVALSA-N
XLogP4.95
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.66
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide with MolForge

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Related Compounds

(3S)-N-[(1S)-1-(furan-2-yl)ethyl]-N-methyl-1-[2-(2-methyl-1,3-benzothiazol-5-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
CID 98336626
(3R)-1-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-4-yl]-N-[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]piperidine-3-carboxamide
CID 51901241
N-[1-(1H-benzimidazol-2-yl)ethyl]-1-[2-(3-methoxyphenyl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
CID 45211713
(3R)-N-(2-methylpropyl)-1-[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
CID 125159338
(3S)-1-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-4-yl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 42472503
(3S)-1-[2-(3,4-dimethoxyphenyl)-1,3-dioxoisoindol-4-yl]-N,N-bis(prop-2-enyl)piperidine-3-carboxamide
CID 26280763
ethyl (3R)-1-[(3S)-1-[2-(3-chloro-4-fluorophenyl)-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxylate
CID 98341712
(3R)-1-(2-cyclopropyl-1,3-dioxoisoindol-4-yl)-N-prop-2-enylpiperidine-3-carboxamide
CID 42424487
(3S)-1-[1,3-dioxo-2-(2-pyrazol-1-ylethyl)isoindol-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 26355845
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
1-(2-cyclooctyl-1,3-dioxoisoindol-4-yl)-N-prop-2-enylpiperidine-3-carboxamide
CID 118756495
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CID 120837331

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide (CID 125168035) is (3S)-N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide is Cc1nc2ccc(N3C(=O)c4cccc(N5CCC[C@H](C(=O)NC[C@H]6C[C@@H]7C=C[C@H]6C7)C5)c4C3=O)cc2s1.
What is the InChIKey of (3S)-N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide?
The InChIKey is ARYXNWAFKYUCPW-IVAOSVALSA-N. The full InChI is InChI=1S/C30H30N4O3S/c1-17-32-24-10-9-22(14-26(24)38-17)34-29(36)23-5-2-6-25(27(23)30(34)37)33-11-3-4-20(16-33)28(35)31-15-21-13-18-7-8-19(21)12-18/h2,5-10,14,18-21H,3-4,11-13,15-16H2,1H3,(H,31,35)/t18-,19+,20+,21-/m1/s1.
What are the key properties of (3S)-N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide?
(3S)-N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide has a molecular weight of 526.66 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 125168035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).