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

C29H31N5O2S — CID 170390817

IUPAC4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-(4-ethylphenyl)-N-methylpiperazine-1-carboxamide
SMILESCCc1ccc(N(C)C(=O)N2CCN(Cc3ccc(C(=O)Nc4nc5ccccc5s4)cc3)CC2)cc1
InChIInChI=1S/C29H31N5O2S/c1-3-21-10-14-24(15-11-21)32(2)29(36)34-18-16-33(17-19-34)20-22-8-12-23(13-9-22)27(35)31-28-30-25-6-4-5-7-26(25)37-28/h4-15H,3,16-20H2,1-2H3,(H,30,31,35)
InChIKeyNIYXRFXNZGDHIJ-UHFFFAOYSA-N
MW513.67 g/mol
LogP5.49
Rot. Bonds6

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

4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-(4-ethylphenyl)-N-methylpiperazine-1-carboxamide (PubChem CID 170390817) has the molecular formula C29H31N5O2S and a molecular weight of 513.67 g/mol. Its IUPAC name is 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-(4-ethylphenyl)-N-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-(4-ethylphenyl)-N-methylpiperazine-1-carboxamide
PubChem CID170390817
Molecular FormulaC29H31N5O2S
Molecular Weight513.67 g/mol
Exact Mass513.22
IUPAC Name4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-(4-ethylphenyl)-N-methylpiperazine-1-carboxamide
SMILESCCc1ccc(N(C)C(=O)N2CCN(Cc3ccc(C(=O)Nc4nc5ccccc5s4)cc3)CC2)cc1
InChIInChI=1S/C29H31N5O2S/c1-3-21-10-14-24(15-11-21)32(2)29(36)34-18-16-33(17-19-34)20-22-8-12-23(13-9-22)27(35)31-28-30-25-6-4-5-7-26(25)37-28/h4-15H,3,16-20H2,1-2H3,(H,30,31,35)
InChIKeyNIYXRFXNZGDHIJ-UHFFFAOYSA-N
XLogP5.49
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.67
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-ethylpiperazine-1-carboxamide
CID 164599593
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-(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-(thiophen-3-ylmethyl)piperazine-1-carboxamide
CID 30269694
1-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)urea
CID 46267438
N-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-ethylbenzamide
CID 53269145
N-(1,3-benzothiazol-2-yl)-4-(diethylsulfamoyl)benzamide
CID 2677030
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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-(4-ethylphenyl)-N-methylpiperazine-1-carboxamide?
The IUPAC name of 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-(4-ethylphenyl)-N-methylpiperazine-1-carboxamide (CID 170390817) is 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-(4-ethylphenyl)-N-methylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-(4-ethylphenyl)-N-methylpiperazine-1-carboxamide?
The canonical SMILES for 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-(4-ethylphenyl)-N-methylpiperazine-1-carboxamide is CCc1ccc(N(C)C(=O)N2CCN(Cc3ccc(C(=O)Nc4nc5ccccc5s4)cc3)CC2)cc1.
What is the InChIKey of 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-(4-ethylphenyl)-N-methylpiperazine-1-carboxamide?
The InChIKey is NIYXRFXNZGDHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2S/c1-3-21-10-14-24(15-11-21)32(2)29(36)34-18-16-33(17-19-34)20-22-8-12-23(13-9-22)27(35)31-28-30-25-6-4-5-7-26(25)37-28/h4-15H,3,16-20H2,1-2H3,(H,30,31,35).
What are the key properties of 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-(4-ethylphenyl)-N-methylpiperazine-1-carboxamide?
4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-(4-ethylphenyl)-N-methylpiperazine-1-carboxamide has a molecular weight of 513.67 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 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-(4-ethylphenyl)-N-methylpiperazine-1-carboxamide is sourced from PubChem (CID 170390817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).