(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide

C21H26N4O3S2 — CID 32981293

IUPAC(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide
SMILESCC(C)NS(=O)(=O)Cc1ccc(CNC(=O)[C@@H](C)Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H26N4O3S2/c1-14(2)25-30(27,28)13-17-10-8-16(9-11-17)12-22-20(26)15(3)23-21-24-18-6-4-5-7-19(18)29-21/h4-11,14-15,25H,12-13H2,1-3H3,(H,22,26)(H,23,24)/t15-/m1/s1
InChIKeyCPKSMQYHAUYXII-OAHLLOKOSA-N
MW446.60 g/mol
LogP3.24
Rot. Bonds9

About (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide

(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide (PubChem CID 32981293) has the molecular formula C21H26N4O3S2 and a molecular weight of 446.60 g/mol. Its IUPAC name is (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide
PubChem CID32981293
Molecular FormulaC21H26N4O3S2
Molecular Weight446.60 g/mol
Exact Mass446.14
IUPAC Name(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide
SMILESCC(C)NS(=O)(=O)Cc1ccc(CNC(=O)[C@@H](C)Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H26N4O3S2/c1-14(2)25-30(27,28)13-17-10-8-16(9-11-17)12-22-20(26)15(3)23-21-24-18-6-4-5-7-19(18)29-21/h4-11,14-15,25H,12-13H2,1-3H3,(H,22,26)(H,23,24)/t15-/m1/s1
InChIKeyCPKSMQYHAUYXII-OAHLLOKOSA-N
XLogP3.24
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]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-(1,3-benzothiazol-2-ylamino)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide
CID 24684927
(2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
CID 35751476
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 35708598
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-pentan-3-ylpropanamide
CID 8849998
(2S)-2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-chlorophenyl)acetyl]propanehydrazide
CID 40812478
methyl (E)-4-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]but-2-enoate
CID 154801902
N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]quinoxaline-2-carboxamide
CID 36607696
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-cycloheptylpropanamide
CID 25487919
methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate
CID 6991162
2-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 42911654
2-methyl-6-phenyl-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyridine-3-carboxamide
CID 36607768
1-(1,3-benzothiazol-2-yl)-3-[(4-sulfamoylphenyl)methyl]urea
CID 41364793

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide?
The IUPAC name of (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide (CID 32981293) is (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide.
What is the SMILES notation for (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide?
The canonical SMILES for (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide is CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)[C@@H](C)Nc2nc3ccccc3s2)cc1.
What is the InChIKey of (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide?
The InChIKey is CPKSMQYHAUYXII-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H26N4O3S2/c1-14(2)25-30(27,28)13-17-10-8-16(9-11-17)12-22-20(26)15(3)23-21-24-18-6-4-5-7-19(18)29-21/h4-11,14-15,25H,12-13H2,1-3H3,(H,22,26)(H,23,24)/t15-/m1/s1.
What are the key properties of (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide?
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide has a molecular weight of 446.60 g/mol, XLogP of 3.24, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 32981293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).