N-cyclohexyl-3,4-dimethoxy-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide

C33H33N3O5S — CID 23888409

IUPACN-cyclohexyl-3,4-dimethoxy-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide
SMILESCOc1ccc(C(=O)N(C2CCCCC2)C2CC(=O)N(c3ccc(-c4nc5ccc(C)cc5s4)cc3)C2=O)cc1OC
InChIInChI=1S/C33H33N3O5S/c1-20-9-15-25-29(17-20)42-31(34-25)21-10-13-24(14-11-21)36-30(37)19-26(33(36)39)35(23-7-5-4-6-8-23)32(38)22-12-16-27(40-2)28(18-22)41-3/h9-18,23,26H,4-8,19H2,1-3H3
InChIKeyGZZRCVNCDIFULO-UHFFFAOYSA-N
MW583.71 g/mol
LogP6.40
Rot. Bonds7

About N-cyclohexyl-3,4-dimethoxy-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide

N-cyclohexyl-3,4-dimethoxy-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide (PubChem CID 23888409) has the molecular formula C33H33N3O5S and a molecular weight of 583.71 g/mol. Its IUPAC name is N-cyclohexyl-3,4-dimethoxy-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide.

Molecular Properties

Compound NameN-cyclohexyl-3,4-dimethoxy-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide
PubChem CID23888409
Molecular FormulaC33H33N3O5S
Molecular Weight583.71 g/mol
Exact Mass583.21
IUPAC NameN-cyclohexyl-3,4-dimethoxy-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide
SMILESCOc1ccc(C(=O)N(C2CCCCC2)C2CC(=O)N(c3ccc(-c4nc5ccc(C)cc5s4)cc3)C2=O)cc1OC
InChIInChI=1S/C33H33N3O5S/c1-20-9-15-25-29(17-20)42-31(34-25)21-10-13-24(14-11-21)36-30(37)19-26(33(36)39)35(23-7-5-4-6-8-23)32(38)22-12-16-27(40-2)28(18-22)41-3/h9-18,23,26H,4-8,19H2,1-3H3
InChIKeyGZZRCVNCDIFULO-UHFFFAOYSA-N
XLogP6.40
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.71
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3,4-dimethoxy-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide?
The IUPAC name of N-cyclohexyl-3,4-dimethoxy-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide (CID 23888409) is N-cyclohexyl-3,4-dimethoxy-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide.
What is the SMILES notation for N-cyclohexyl-3,4-dimethoxy-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide?
The canonical SMILES for N-cyclohexyl-3,4-dimethoxy-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide is COc1ccc(C(=O)N(C2CCCCC2)C2CC(=O)N(c3ccc(-c4nc5ccc(C)cc5s4)cc3)C2=O)cc1OC.
What is the InChIKey of N-cyclohexyl-3,4-dimethoxy-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide?
The InChIKey is GZZRCVNCDIFULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O5S/c1-20-9-15-25-29(17-20)42-31(34-25)21-10-13-24(14-11-21)36-30(37)19-26(33(36)39)35(23-7-5-4-6-8-23)32(38)22-12-16-27(40-2)28(18-22)41-3/h9-18,23,26H,4-8,19H2,1-3H3.
What are the key properties of N-cyclohexyl-3,4-dimethoxy-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide?
N-cyclohexyl-3,4-dimethoxy-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide has a molecular weight of 583.71 g/mol, XLogP of 6.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3,4-dimethoxy-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 23888409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).