3-benzylsulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide

C17H20N2O3S2 — CID 2972574

IUPAC3-benzylsulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
SMILESO=C(CCS(=O)(=O)Cc1ccccc1)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C17H20N2O3S2/c20-16(19-17-18-14-8-4-5-9-15(14)23-17)10-11-24(21,22)12-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2,(H,18,19,20)
InChIKeyQMWUFKNDGQSAKW-UHFFFAOYSA-N
MW364.49 g/mol
LogP2.97
Rot. Bonds6

About 3-benzylsulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide

3-benzylsulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide (PubChem CID 2972574) has the molecular formula C17H20N2O3S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 3-benzylsulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-benzylsulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
PubChem CID2972574
Molecular FormulaC17H20N2O3S2
Molecular Weight364.49 g/mol
Exact Mass364.09
IUPAC Name3-benzylsulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
SMILESO=C(CCS(=O)(=O)Cc1ccccc1)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C17H20N2O3S2/c20-16(19-17-18-14-8-4-5-9-15(14)23-17)10-11-24(21,22)12-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2,(H,18,19,20)
InChIKeyQMWUFKNDGQSAKW-UHFFFAOYSA-N
XLogP2.97
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-fluorophenyl)methylsulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2449899
N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 10344711
N-{4-[2-(4-{[amino(imino)methyl]amino}phenyl)ethyl]-5-[3-(methylsulfonyl)benzyl]-1,3-thiazol-2-yl}acetamide
CID 21914821
N-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]acetamide
CID 57351276
n-[5-(4-Methanesulfonyl-phenyl)-4-methyl-thiazol-2-yl]-acetamide
CID 70682591
N-[4-methyl-5-(4-sulfamoyl-phenyl)-thiazol-2-yl]-acetamide
CID 70688908
2-benzylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 1094089
2-(benzylsulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 1094096
2-(4-methylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2190013
2-(benzenesulfonyl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 2224305
2-[(5-benzyl-4-hydroxy-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2300983
N-(6-methyl-4,5,6,7-tetrahydrobenzo[d]thiazol-2-yl)-3-(phenylthio)propanamide
CID 5004676

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-benzylsulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide (CID 2972574) is 3-benzylsulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-benzylsulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-benzylsulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide is O=C(CCS(=O)(=O)Cc1ccccc1)Nc1nc2c(s1)CCCC2.
What is the InChIKey of 3-benzylsulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is QMWUFKNDGQSAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S2/c20-16(19-17-18-14-8-4-5-9-15(14)23-17)10-11-24(21,22)12-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2,(H,18,19,20).
What are the key properties of 3-benzylsulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
3-benzylsulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 364.49 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 2972574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).