4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-(3,5-dimethylcyclohexa-1,3-dien-1-yl)piperazine-1-carboxamide

C28H31N5O2S — CID 170390751

IUPAC4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-(3,5-dimethylcyclohexa-1,3-dien-1-yl)piperazine-1-carboxamide
SMILESCC1=CC(C)CC(NC(=O)N2CCN(Cc3ccc(C(=O)Nc4nc5ccccc5s4)cc3)CC2)=C1
InChIInChI=1S/C28H31N5O2S/c1-19-15-20(2)17-23(16-19)29-28(35)33-13-11-32(12-14-33)18-21-7-9-22(10-8-21)26(34)31-27-30-24-5-3-4-6-25(24)36-27/h3-10,15-16,20H,11-14,17-18H2,1-2H3,(H,29,35)(H,30,31,34)
InChIKeyYQHALICZJYPSHO-UHFFFAOYSA-N
MW501.66 g/mol
LogP5.25
Rot. Bonds5

About 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-(3,5-dimethylcyclohexa-1,3-dien-1-yl)piperazine-1-carboxamide

4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-(3,5-dimethylcyclohexa-1,3-dien-1-yl)piperazine-1-carboxamide (PubChem CID 170390751) has the molecular formula C28H31N5O2S and a molecular weight of 501.66 g/mol. Its IUPAC name is 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-(3,5-dimethylcyclohexa-1,3-dien-1-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-(3,5-dimethylcyclohexa-1,3-dien-1-yl)piperazine-1-carboxamide
PubChem CID170390751
Molecular FormulaC28H31N5O2S
Molecular Weight501.66 g/mol
Exact Mass501.22
IUPAC Name4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-(3,5-dimethylcyclohexa-1,3-dien-1-yl)piperazine-1-carboxamide
SMILESCC1=CC(C)CC(NC(=O)N2CCN(Cc3ccc(C(=O)Nc4nc5ccccc5s4)cc3)CC2)=C1
InChIInChI=1S/C28H31N5O2S/c1-19-15-20(2)17-23(16-19)29-28(35)33-13-11-32(12-14-33)18-21-7-9-22(10-8-21)26(34)31-27-30-24-5-3-4-6-25(24)36-27/h3-10,15-16,20H,11-14,17-18H2,1-2H3,(H,29,35)(H,30,31,34)
InChIKeyYQHALICZJYPSHO-UHFFFAOYSA-N
XLogP5.25
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.66
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-(3,5-dimethylcyclohexa-1,3-dien-1-yl)piperazine-1-carboxamide?
The IUPAC name of 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-(3,5-dimethylcyclohexa-1,3-dien-1-yl)piperazine-1-carboxamide (CID 170390751) is 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-(3,5-dimethylcyclohexa-1,3-dien-1-yl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-(3,5-dimethylcyclohexa-1,3-dien-1-yl)piperazine-1-carboxamide?
The canonical SMILES for 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-(3,5-dimethylcyclohexa-1,3-dien-1-yl)piperazine-1-carboxamide is CC1=CC(C)CC(NC(=O)N2CCN(Cc3ccc(C(=O)Nc4nc5ccccc5s4)cc3)CC2)=C1.
What is the InChIKey of 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-(3,5-dimethylcyclohexa-1,3-dien-1-yl)piperazine-1-carboxamide?
The InChIKey is YQHALICZJYPSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2S/c1-19-15-20(2)17-23(16-19)29-28(35)33-13-11-32(12-14-33)18-21-7-9-22(10-8-21)26(34)31-27-30-24-5-3-4-6-25(24)36-27/h3-10,15-16,20H,11-14,17-18H2,1-2H3,(H,29,35)(H,30,31,34).
What are the key properties of 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-(3,5-dimethylcyclohexa-1,3-dien-1-yl)piperazine-1-carboxamide?
4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-(3,5-dimethylcyclohexa-1,3-dien-1-yl)piperazine-1-carboxamide has a molecular weight of 501.66 g/mol, XLogP of 5.25, 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-(3,5-dimethylcyclohexa-1,3-dien-1-yl)piperazine-1-carboxamide is sourced from PubChem (CID 170390751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).