N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide

C21H25N3O3S2 — CID 24549976

IUPACN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide
SMILESCC(C)c1ccc(S(=O)(=O)NCCC(=O)N(C)Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H25N3O3S2/c1-15(2)16-8-10-17(11-9-16)29(26,27)22-13-12-21(25)24(3)14-20-23-18-6-4-5-7-19(18)28-20/h4-11,15,22H,12-14H2,1-3H3
InChIKeyAEXWOJHMKLWSJP-UHFFFAOYSA-N
MW431.58 g/mol
LogP3.75
Rot. Bonds8

About N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide

N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide (PubChem CID 24549976) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide
PubChem CID24549976
Molecular FormulaC21H25N3O3S2
Molecular Weight431.58 g/mol
Exact Mass431.13
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide
SMILESCC(C)c1ccc(S(=O)(=O)NCCC(=O)N(C)Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H25N3O3S2/c1-15(2)16-8-10-17(11-9-16)29(26,27)22-13-12-21(25)24(3)14-20-23-18-6-4-5-7-19(18)28-20/h4-11,15,22H,12-14H2,1-3H3
InChIKeyAEXWOJHMKLWSJP-UHFFFAOYSA-N
XLogP3.75
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-3-[(4-tert-butylphenyl)sulfonylamino]-N-methylpropanamide
CID 24549974
N-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-difluorophenyl)sulfonylamino]-N-methylpropanamide
CID 24549977
N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 78809854
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 9468745
N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-N-methylpropanamide
CID 43346972
N-[3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-3-oxopropyl]-2-chlorobenzamide
CID 9372601
N-(1,3-benzothiazol-2-ylmethyl)-4-(butan-2-ylsulfamoyl)-N-methylbenzamide
CID 46787802
N-(1,3-benzothiazol-2-ylmethyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide
CID 31734194
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(phenylsulfamoyl)benzamide
CID 26419057
N-(1,3-benzothiazol-2-ylmethyl)-2-(ethylamino)-N-methylacetamide
CID 60672956
N-(1,3-benzothiazol-2-ylmethyl)-3-[(4-bromophenyl)sulfonylamino]propanamide
CID 31100943
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate
CID 55941177

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide (CID 24549976) is N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide is CC(C)c1ccc(S(=O)(=O)NCCC(=O)N(C)Cc2nc3ccccc3s2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide?
The InChIKey is AEXWOJHMKLWSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-15(2)16-8-10-17(11-9-16)29(26,27)22-13-12-21(25)24(3)14-20-23-18-6-4-5-7-19(18)28-20/h4-11,15,22H,12-14H2,1-3H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide?
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide has a molecular weight of 431.58 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide is sourced from PubChem (CID 24549976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).