2-(4-methylphenoxy)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide

C21H23N3O4S2 — CID 55625107

IUPAC2-(4-methylphenoxy)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide
SMILESCc1ccc(OC(C)C(=O)Nc2nc3ccc(S(=O)(=O)N4CCCC4)cc3s2)cc1
InChIInChI=1S/C21H23N3O4S2/c1-14-5-7-16(8-6-14)28-15(2)20(25)23-21-22-18-10-9-17(13-19(18)29-21)30(26,27)24-11-3-4-12-24/h5-10,13,15H,3-4,11-12H2,1-2H3,(H,22,23,25)
InChIKeyUFYRWVHWJCKLNI-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.80
Rot. Bonds6

About 2-(4-methylphenoxy)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide

2-(4-methylphenoxy)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 55625107) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-(4-methylphenoxy)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide
PubChem CID55625107
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC Name2-(4-methylphenoxy)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide
SMILESCc1ccc(OC(C)C(=O)Nc2nc3ccc(S(=O)(=O)N4CCCC4)cc3s2)cc1
InChIInChI=1S/C21H23N3O4S2/c1-14-5-7-16(8-6-14)28-15(2)20(25)23-21-22-18-10-9-17(13-19(18)29-21)30(26,27)24-11-3-4-12-24/h5-10,13,15H,3-4,11-12H2,1-2H3,(H,22,23,25)
InChIKeyUFYRWVHWJCKLNI-UHFFFAOYSA-N
XLogP3.80
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-methylphenoxy)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide with MolForge

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

Launch Full Analysis

Related Compounds

2-methyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 4295098
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenoxy)propanamide
CID 18853997
2-(3,5-dimethylphenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 18853986
(2S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)propanamide
CID 7919906
4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 2701476
(2S)-2-phenoxy-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide
CID 2138822
(2R)-2-phenoxy-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide
CID 2138821
3-methyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3671432
cis-(1R,2S)-2-methyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 52500457
3,4-dimethyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 4245592
2-bromo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 4112345
2-(3-methoxyphenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 19203932

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 2-(4-methylphenoxy)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide (CID 55625107) is 2-(4-methylphenoxy)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 2-(4-methylphenoxy)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 2-(4-methylphenoxy)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide is Cc1ccc(OC(C)C(=O)Nc2nc3ccc(S(=O)(=O)N4CCCC4)cc3s2)cc1.
What is the InChIKey of 2-(4-methylphenoxy)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is UFYRWVHWJCKLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-14-5-7-16(8-6-14)28-15(2)20(25)23-21-22-18-10-9-17(13-19(18)29-21)30(26,27)24-11-3-4-12-24/h5-10,13,15H,3-4,11-12H2,1-2H3,(H,22,23,25).
What are the key properties of 2-(4-methylphenoxy)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide?
2-(4-methylphenoxy)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 445.57 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 55625107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).