2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-ethylsulfanylbenzamide

C21H24N4OS2 — CID 167443743

IUPAC2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-ethylsulfanylbenzamide
SMILESCCSNC(=O)c1ccccc1N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C21H24N4OS2/c1-2-27-23-21(26)16-7-3-5-9-18(16)25-13-11-24(12-14-25)15-20-22-17-8-4-6-10-19(17)28-20/h3-10H,2,11-15H2,1H3,(H,23,26)
InChIKeyOVPOVQVMIQESHF-UHFFFAOYSA-N
MW412.58 g/mol
LogP4.02
Rot. Bonds6

About 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-ethylsulfanylbenzamide

2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-ethylsulfanylbenzamide (PubChem CID 167443743) has the molecular formula C21H24N4OS2 and a molecular weight of 412.58 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-ethylsulfanylbenzamide.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-ethylsulfanylbenzamide
PubChem CID167443743
Molecular FormulaC21H24N4OS2
Molecular Weight412.58 g/mol
Exact Mass412.14
IUPAC Name2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-ethylsulfanylbenzamide
SMILESCCSNC(=O)c1ccccc1N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C21H24N4OS2/c1-2-27-23-21(26)16-7-3-5-9-18(16)25-13-11-24(12-14-25)15-20-22-17-8-4-6-10-19(17)28-20/h3-10H,2,11-15H2,1H3,(H,23,26)
InChIKeyOVPOVQVMIQESHF-UHFFFAOYSA-N
XLogP4.02
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
methyl 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(2-methylpropyl)benzoate
CID 171779821
N-(2-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]acetamide
CID 9391097
[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl] acetate
CID 9239432
1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
CID 18526453
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 9238489
methyl 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(2-methylpropoxy)benzoate
CID 171779815
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N,N-dipropylacetamide
CID 112796921
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-pentylacetamide
CID 8693755
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 9391063
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 9390295
N-[5-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]thiophen-2-yl]acetamide
CID 31748019

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-ethylsulfanylbenzamide?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-ethylsulfanylbenzamide (CID 167443743) is 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-ethylsulfanylbenzamide.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-ethylsulfanylbenzamide?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-ethylsulfanylbenzamide is CCSNC(=O)c1ccccc1N1CCN(Cc2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-ethylsulfanylbenzamide?
The InChIKey is OVPOVQVMIQESHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS2/c1-2-27-23-21(26)16-7-3-5-9-18(16)25-13-11-24(12-14-25)15-20-22-17-8-4-6-10-19(17)28-20/h3-10H,2,11-15H2,1H3,(H,23,26).
What are the key properties of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-ethylsulfanylbenzamide?
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-ethylsulfanylbenzamide has a molecular weight of 412.58 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-ethylsulfanylbenzamide is sourced from PubChem (CID 167443743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).