N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfonylamino]propanamide

C20H23N3O3S2 — CID 9468745

IUPACN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfonylamino]propanamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H23N3O3S2/c1-14-8-10-16(11-9-14)28(25,26)21-13-12-19(24)23(3)15(2)20-22-17-6-4-5-7-18(17)27-20/h4-11,15,21H,12-13H2,1-3H3/t15-/m0/s1
InChIKeyPXWRLEJRXDONOM-HNNXBMFYSA-N
MW417.56 g/mol
LogP3.49
Rot. Bonds7

About N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfonylamino]propanamide

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfonylamino]propanamide (PubChem CID 9468745) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfonylamino]propanamide
PubChem CID9468745
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC NameN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfonylamino]propanamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H23N3O3S2/c1-14-8-10-16(11-9-14)28(25,26)21-13-12-19(24)23(3)15(2)20-22-17-6-4-5-7-18(17)27-20/h4-11,15,21H,12-13H2,1-3H3/t15-/m0/s1
InChIKeyPXWRLEJRXDONOM-HNNXBMFYSA-N
XLogP3.49
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylpentanamide;dihydrochloride
CID 120564311
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide
CID 24549976
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-(2-nitroanilino)propanamide
CID 24627819
N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(butan-2-ylsulfamoyl)-N-methylbenzamide
CID 46452295
N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 46598912
N-(1,3-benzothiazol-2-ylmethyl)-3-[(4-tert-butylphenyl)sulfonylamino]-N-methylpropanamide
CID 24549974
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenyl)acetamide
CID 9469055
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-bromophenyl)sulfonyl-methylamino]-N-methylacetamide
CID 46451612
N-[3-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide
CID 9469050
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 25391439
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 45354760
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chloro-4-methylphenyl)-N-methylpropanamide
CID 24686395

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfonylamino]propanamide?
The IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfonylamino]propanamide (CID 9468745) is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfonylamino]propanamide.
What is the SMILES notation for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfonylamino]propanamide?
The canonical SMILES for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfonylamino]propanamide is Cc1ccc(S(=O)(=O)NCCC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfonylamino]propanamide?
The InChIKey is PXWRLEJRXDONOM-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-14-8-10-16(11-9-14)28(25,26)21-13-12-19(24)23(3)15(2)20-22-17-6-4-5-7-18(17)27-20/h4-11,15,21H,12-13H2,1-3H3/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfonylamino]propanamide?
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfonylamino]propanamide has a molecular weight of 417.56 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfonylamino]propanamide is sourced from PubChem (CID 9468745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).