N-(4-methyl-1,3-benzothiazol-2-yl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide

C24H28N4O4S — CID 23601986

IUPACN-(4-methyl-1,3-benzothiazol-2-yl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
SMILESCc1cccc2sc(NC(=O)C3CCC(CNc4c(N5CCOCC5)c(=O)c4=O)CC3)nc12
InChIInChI=1S/C24H28N4O4S/c1-14-3-2-4-17-18(14)26-24(33-17)27-23(31)16-7-5-15(6-8-16)13-25-19-20(22(30)21(19)29)28-9-11-32-12-10-28/h2-4,15-16,25H,5-13H2,1H3,(H,26,27,31)
InChIKeyPFVGMGKSDBTWSB-UHFFFAOYSA-N
MW468.58 g/mol
LogP2.89
Rot. Bonds6

About N-(4-methyl-1,3-benzothiazol-2-yl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide

N-(4-methyl-1,3-benzothiazol-2-yl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide (PubChem CID 23601986) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is N-(4-methyl-1,3-benzothiazol-2-yl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-benzothiazol-2-yl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
PubChem CID23601986
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC NameN-(4-methyl-1,3-benzothiazol-2-yl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
SMILESCc1cccc2sc(NC(=O)C3CCC(CNc4c(N5CCOCC5)c(=O)c4=O)CC3)nc12
InChIInChI=1S/C24H28N4O4S/c1-14-3-2-4-17-18(14)26-24(33-17)27-23(31)16-7-5-15(6-8-16)13-25-19-20(22(30)21(19)29)28-9-11-32-12-10-28/h2-4,15-16,25H,5-13H2,1H3,(H,26,27,31)
InChIKeyPFVGMGKSDBTWSB-UHFFFAOYSA-N
XLogP2.89
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(4-methyl-1,3-benzothiazol-2-yl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide (CID 23601986) is N-(4-methyl-1,3-benzothiazol-2-yl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(4-methyl-1,3-benzothiazol-2-yl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-(4-methyl-1,3-benzothiazol-2-yl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide is Cc1cccc2sc(NC(=O)C3CCC(CNc4c(N5CCOCC5)c(=O)c4=O)CC3)nc12.
What is the InChIKey of N-(4-methyl-1,3-benzothiazol-2-yl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide?
The InChIKey is PFVGMGKSDBTWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-14-3-2-4-17-18(14)26-24(33-17)27-23(31)16-7-5-15(6-8-16)13-25-19-20(22(30)21(19)29)28-9-11-32-12-10-28/h2-4,15-16,25H,5-13H2,1H3,(H,26,27,31).
What are the key properties of N-(4-methyl-1,3-benzothiazol-2-yl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide?
N-(4-methyl-1,3-benzothiazol-2-yl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide has a molecular weight of 468.58 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,3-benzothiazol-2-yl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 23601986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).