N-[[5-[methylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]methyl]methanesulfonamide

C24H25N5O7S3 — CID 90056807

IUPACN-[[5-[methylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1nnc(C(c2nc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cc3s2)S(C)(=O)=O)o1
InChIInChI=1S/C24H25N5O7S3/c1-38(31,32)21(22-28-27-20(36-22)14-25-39(2,33)34)23-26-18-8-7-17(13-19(18)37-23)15-3-5-16(6-4-15)24(30)29-9-11-35-12-10-29/h3-8,13,21,25H,9-12,14H2,1-2H3
InChIKeyCMPLCKXEZSCZBV-UHFFFAOYSA-N
MW591.69 g/mol
LogP2.00
Rot. Bonds8

About N-[[5-[methylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]methyl]methanesulfonamide

N-[[5-[methylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]methyl]methanesulfonamide (PubChem CID 90056807) has the molecular formula C24H25N5O7S3 and a molecular weight of 591.69 g/mol. Its IUPAC name is N-[[5-[methylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[5-[methylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]methyl]methanesulfonamide
PubChem CID90056807
Molecular FormulaC24H25N5O7S3
Molecular Weight591.69 g/mol
Exact Mass591.09
IUPAC NameN-[[5-[methylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1nnc(C(c2nc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cc3s2)S(C)(=O)=O)o1
InChIInChI=1S/C24H25N5O7S3/c1-38(31,32)21(22-28-27-20(36-22)14-25-39(2,33)34)23-26-18-8-7-17(13-19(18)37-23)15-3-5-16(6-4-15)24(30)29-9-11-35-12-10-29/h3-8,13,21,25H,9-12,14H2,1-2H3
InChIKeyCMPLCKXEZSCZBV-UHFFFAOYSA-N
XLogP2.00
TPSA161.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.69
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[[5-[methylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]methyl]methanesulfonamide 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-[[5-[methylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[5-[methylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]methyl]methanesulfonamide (CID 90056807) is N-[[5-[methylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[5-[methylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[5-[methylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]methyl]methanesulfonamide is CS(=O)(=O)NCc1nnc(C(c2nc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cc3s2)S(C)(=O)=O)o1.
What is the InChIKey of N-[[5-[methylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]methyl]methanesulfonamide?
The InChIKey is CMPLCKXEZSCZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O7S3/c1-38(31,32)21(22-28-27-20(36-22)14-25-39(2,33)34)23-26-18-8-7-17(13-19(18)37-23)15-3-5-16(6-4-15)24(30)29-9-11-35-12-10-29/h3-8,13,21,25H,9-12,14H2,1-2H3.
What are the key properties of N-[[5-[methylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]methyl]methanesulfonamide?
N-[[5-[methylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]methyl]methanesulfonamide has a molecular weight of 591.69 g/mol, XLogP of 2.00, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[methylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 90056807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).