4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-ethylpiperazine-1-carboxamide

C22H25N5O2S — CID 164599593

IUPAC4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(Cc2ccc(C(=O)Nc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C22H25N5O2S/c1-2-23-22(29)27-13-11-26(12-14-27)15-16-7-9-17(10-8-16)20(28)25-21-24-18-5-3-4-6-19(18)30-21/h3-10H,2,11-15H2,1H3,(H,23,29)(H,24,25,28)
InChIKeyZUYVRRAJJGIKSI-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.40
Rot. Bonds5

About 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-ethylpiperazine-1-carboxamide

4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-ethylpiperazine-1-carboxamide (PubChem CID 164599593) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-ethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-ethylpiperazine-1-carboxamide
PubChem CID164599593
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(Cc2ccc(C(=O)Nc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C22H25N5O2S/c1-2-23-22(29)27-13-11-26(12-14-27)15-16-7-9-17(10-8-16)20(28)25-21-24-18-5-3-4-6-19(18)30-21/h3-10H,2,11-15H2,1H3,(H,23,29)(H,24,25,28)
InChIKeyZUYVRRAJJGIKSI-UHFFFAOYSA-N
XLogP3.40
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-yl)-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 164599622
4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-(4-ethylphenyl)-N-methylpiperazine-1-carboxamide
CID 170390817
4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-(3,5-dimethylcyclohexa-1,3-dien-1-yl)piperazine-1-carboxamide
CID 170390751
4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-chlorophenyl]methyl]-N-ethylpiperidine-1-carboxamide
CID 175590967
N-(1,3-benzothiazol-2-yl)-4-(thiophen-3-ylmethyl)piperazine-1-carboxamide
CID 30269694
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
4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-phenylpiperidine-1-carboxamide
CID 171422794
tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]piperidine-1-carboxylate
CID 164599615
N-(1,3-benzothiazol-2-yl)-4-morpholin-4-ylbenzamide
CID 146405947
N-ethyl-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;molecular hydrogen
CID 143541774
1-(1,3-benzothiazol-2-yl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea
CID 38231768

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-ethylpiperazine-1-carboxamide?
The IUPAC name of 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-ethylpiperazine-1-carboxamide (CID 164599593) is 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-ethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-ethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-ethylpiperazine-1-carboxamide is CCNC(=O)N1CCN(Cc2ccc(C(=O)Nc3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-ethylpiperazine-1-carboxamide?
The InChIKey is ZUYVRRAJJGIKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-2-23-22(29)27-13-11-26(12-14-27)15-16-7-9-17(10-8-16)20(28)25-21-24-18-5-3-4-6-19(18)30-21/h3-10H,2,11-15H2,1H3,(H,23,29)(H,24,25,28).
What are the key properties of 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-ethylpiperazine-1-carboxamide?
4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-ethylpiperazine-1-carboxamide has a molecular weight of 423.54 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-ethylpiperazine-1-carboxamide is sourced from PubChem (CID 164599593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).