N-[2-[4-[(4-carbamoyl-1-methylpiperidin-4-yl)-methylidene-oxo-λ6-sulfanyl]phenyl]sulfanylethyl]-1,3-benzothiazole-2-carboxamide

C24H28N4O3S3 — CID 142895757

IUPACN-[2-[4-[(4-carbamoyl-1-methylpiperidin-4-yl)-methylidene-oxo-λ6-sulfanyl]phenyl]sulfanylethyl]-1,3-benzothiazole-2-carboxamide
SMILESC=S(=O)(c1ccc(SCCNC(=O)c2nc3ccccc3s2)cc1)C1(C(N)=O)CCN(C)CC1
InChIInChI=1S/C24H28N4O3S3/c1-28-14-11-24(12-15-28,23(25)30)34(2,31)18-9-7-17(8-10-18)32-16-13-26-21(29)22-27-19-5-3-4-6-20(19)33-22/h3-10H,2,11-16H2,1H3,(H2,25,30)(H,26,29)
InChIKeyOWJRHHXEARLYIX-UHFFFAOYSA-N
MW516.71 g/mol
LogP2.84
Rot. Bonds8

About N-[2-[4-[(4-carbamoyl-1-methylpiperidin-4-yl)-methylidene-oxo-λ6-sulfanyl]phenyl]sulfanylethyl]-1,3-benzothiazole-2-carboxamide

N-[2-[4-[(4-carbamoyl-1-methylpiperidin-4-yl)-methylidene-oxo-λ6-sulfanyl]phenyl]sulfanylethyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 142895757) has the molecular formula C24H28N4O3S3 and a molecular weight of 516.71 g/mol. Its IUPAC name is N-[2-[4-[(4-carbamoyl-1-methylpiperidin-4-yl)-methylidene-oxo-λ6-sulfanyl]phenyl]sulfanylethyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[(4-carbamoyl-1-methylpiperidin-4-yl)-methylidene-oxo-λ6-sulfanyl]phenyl]sulfanylethyl]-1,3-benzothiazole-2-carboxamide
PubChem CID142895757
Molecular FormulaC24H28N4O3S3
Molecular Weight516.71 g/mol
Exact Mass516.13
IUPAC NameN-[2-[4-[(4-carbamoyl-1-methylpiperidin-4-yl)-methylidene-oxo-λ6-sulfanyl]phenyl]sulfanylethyl]-1,3-benzothiazole-2-carboxamide
SMILESC=S(=O)(c1ccc(SCCNC(=O)c2nc3ccccc3s2)cc1)C1(C(N)=O)CCN(C)CC1
InChIInChI=1S/C24H28N4O3S3/c1-28-14-11-24(12-15-28,23(25)30)34(2,31)18-9-7-17(8-10-18)32-16-13-26-21(29)22-27-19-5-3-4-6-20(19)33-22/h3-10H,2,11-16H2,1H3,(H2,25,30)(H,26,29)
InChIKeyOWJRHHXEARLYIX-UHFFFAOYSA-N
XLogP2.84
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.71
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-[4-[(4-carbamoyl-1-methylpiperidin-4-yl)-methylidene-oxo-λ6-sulfanyl]phenyl]sulfanylethyl]-1,3-benzothiazole-2-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-[2-[4-[(4-carbamoyl-1-methylpiperidin-4-yl)-methylidene-oxo-λ6-sulfanyl]phenyl]sulfanylethyl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[2-[4-[(4-carbamoyl-1-methylpiperidin-4-yl)-methylidene-oxo-λ6-sulfanyl]phenyl]sulfanylethyl]-1,3-benzothiazole-2-carboxamide (CID 142895757) is N-[2-[4-[(4-carbamoyl-1-methylpiperidin-4-yl)-methylidene-oxo-λ6-sulfanyl]phenyl]sulfanylethyl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[2-[4-[(4-carbamoyl-1-methylpiperidin-4-yl)-methylidene-oxo-λ6-sulfanyl]phenyl]sulfanylethyl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[2-[4-[(4-carbamoyl-1-methylpiperidin-4-yl)-methylidene-oxo-λ6-sulfanyl]phenyl]sulfanylethyl]-1,3-benzothiazole-2-carboxamide is C=S(=O)(c1ccc(SCCNC(=O)c2nc3ccccc3s2)cc1)C1(C(N)=O)CCN(C)CC1.
What is the InChIKey of N-[2-[4-[(4-carbamoyl-1-methylpiperidin-4-yl)-methylidene-oxo-λ6-sulfanyl]phenyl]sulfanylethyl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is OWJRHHXEARLYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S3/c1-28-14-11-24(12-15-28,23(25)30)34(2,31)18-9-7-17(8-10-18)32-16-13-26-21(29)22-27-19-5-3-4-6-20(19)33-22/h3-10H,2,11-16H2,1H3,(H2,25,30)(H,26,29).
What are the key properties of N-[2-[4-[(4-carbamoyl-1-methylpiperidin-4-yl)-methylidene-oxo-λ6-sulfanyl]phenyl]sulfanylethyl]-1,3-benzothiazole-2-carboxamide?
N-[2-[4-[(4-carbamoyl-1-methylpiperidin-4-yl)-methylidene-oxo-λ6-sulfanyl]phenyl]sulfanylethyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 516.71 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(4-carbamoyl-1-methylpiperidin-4-yl)-methylidene-oxo-λ6-sulfanyl]phenyl]sulfanylethyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 142895757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).