N-(1,3-benzothiazol-2-yl)-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide

C21H24N4O3S2 — CID 164599622

IUPACN-(1,3-benzothiazol-2-yl)-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
SMILESCCS(=O)(=O)N1CCN(Cc2ccc(C(=O)Nc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C21H24N4O3S2/c1-2-30(27,28)25-13-11-24(12-14-25)15-16-7-9-17(10-8-16)20(26)23-21-22-18-5-3-4-6-19(18)29-21/h3-10H,2,11-15H2,1H3,(H,22,23,26)
InChIKeyRXUHZXWEMHRFOQ-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.02
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide

N-(1,3-benzothiazol-2-yl)-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide (PubChem CID 164599622) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
PubChem CID164599622
Molecular FormulaC21H24N4O3S2
Molecular Weight444.58 g/mol
Exact Mass444.13
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
SMILESCCS(=O)(=O)N1CCN(Cc2ccc(C(=O)Nc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C21H24N4O3S2/c1-2-30(27,28)25-13-11-24(12-14-25)15-16-7-9-17(10-8-16)20(26)23-21-22-18-5-3-4-6-19(18)29-21/h3-10H,2,11-15H2,1H3,(H,22,23,26)
InChIKeyRXUHZXWEMHRFOQ-UHFFFAOYSA-N
XLogP3.02
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-ethylpiperazine-1-carboxamide
CID 164599593
4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-(4-ethylphenyl)-N-methylpiperazine-1-carboxamide
CID 170390817
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(2-fluorophenyl)benzamide
CID 43921389
4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-(3,5-dimethylcyclohexa-1,3-dien-1-yl)piperazine-1-carboxamide
CID 170390751
N-(1,3-benzothiazol-2-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 46508382
N-(1,3-benzothiazol-2-yl)-4-(bromomethyl)benzamide
CID 102850815
N-(1,3-benzothiazol-2-yl)-4-(diethylsulfamoyl)benzamide
CID 2677030
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(3-methylphenyl)benzamide
CID 43919042
2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-propylbenzamide
CID 38097121
N-[2-(azepane-1-carbonyl)phenyl]-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 38099909
N-(1,3-benzothiazol-2-yl)-4-morpholin-4-ylbenzamide
CID 146405947
4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-N-phenylbenzamide
CID 38817450

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide (CID 164599622) is N-(1,3-benzothiazol-2-yl)-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide is CCS(=O)(=O)N1CCN(Cc2ccc(C(=O)Nc3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide?
The InChIKey is RXUHZXWEMHRFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c1-2-30(27,28)25-13-11-24(12-14-25)15-16-7-9-17(10-8-16)20(26)23-21-22-18-5-3-4-6-19(18)29-21/h3-10H,2,11-15H2,1H3,(H,22,23,26).
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide?
N-(1,3-benzothiazol-2-yl)-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide has a molecular weight of 444.58 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 164599622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).