N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-methyl-1,3-thiazole-5-sulfonamide

C36H41N5O6S2 — CID 58295948

IUPACN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-methyl-1,3-thiazole-5-sulfonamide
SMILESCOc1ccc([C@@H](CCCNS(=O)(=O)c2cnc(C)s2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C36H41N5O6S2/c1-24(26-10-6-5-7-11-26)39-18-20-40(21-19-39)30-13-8-12-28-34(30)36(43)41(35(28)42)29(27-15-16-31(46-3)32(22-27)47-4)14-9-17-38-49(44,45)33-23-37-25(2)48-33/h5-8,10-13,15-16,22-24,29,38H,9,14,17-21H2,1-4H3/t24-,29-/m1/s1
InChIKeyDXNIJUPZOCOVBM-FUFSCUOVSA-N
MW703.89 g/mol
LogP5.45
Rot. Bonds13

About N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-methyl-1,3-thiazole-5-sulfonamide

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-methyl-1,3-thiazole-5-sulfonamide (PubChem CID 58295948) has the molecular formula C36H41N5O6S2 and a molecular weight of 703.89 g/mol. Its IUPAC name is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-methyl-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-methyl-1,3-thiazole-5-sulfonamide
PubChem CID58295948
Molecular FormulaC36H41N5O6S2
Molecular Weight703.89 g/mol
Exact Mass703.25
IUPAC NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-methyl-1,3-thiazole-5-sulfonamide
SMILESCOc1ccc([C@@H](CCCNS(=O)(=O)c2cnc(C)s2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C36H41N5O6S2/c1-24(26-10-6-5-7-11-26)39-18-20-40(21-19-39)30-13-8-12-28-34(30)36(43)41(35(28)42)29(27-15-16-31(46-3)32(22-27)47-4)14-9-17-38-49(44,45)33-23-37-25(2)48-33/h5-8,10-13,15-16,22-24,29,38H,9,14,17-21H2,1-4H3/t24-,29-/m1/s1
InChIKeyDXNIJUPZOCOVBM-FUFSCUOVSA-N
XLogP5.45
TPSA121.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.89
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-methyl-1,3-thiazole-5-sulfonamide?
The IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-methyl-1,3-thiazole-5-sulfonamide (CID 58295948) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-methyl-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-methyl-1,3-thiazole-5-sulfonamide?
The canonical SMILES for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-methyl-1,3-thiazole-5-sulfonamide is COc1ccc([C@@H](CCCNS(=O)(=O)c2cnc(C)s2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.
What is the InChIKey of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-methyl-1,3-thiazole-5-sulfonamide?
The InChIKey is DXNIJUPZOCOVBM-FUFSCUOVSA-N. The full InChI is InChI=1S/C36H41N5O6S2/c1-24(26-10-6-5-7-11-26)39-18-20-40(21-19-39)30-13-8-12-28-34(30)36(43)41(35(28)42)29(27-15-16-31(46-3)32(22-27)47-4)14-9-17-38-49(44,45)33-23-37-25(2)48-33/h5-8,10-13,15-16,22-24,29,38H,9,14,17-21H2,1-4H3/t24-,29-/m1/s1.
What are the key properties of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-methyl-1,3-thiazole-5-sulfonamide?
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-methyl-1,3-thiazole-5-sulfonamide has a molecular weight of 703.89 g/mol, XLogP of 5.45, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-methyl-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 58295948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).