N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-propoxybenzamide

C24H22N2O2S — CID 4947892

IUPACN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-propoxybenzamide
SMILESCCCOc1ccccc1C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C24H22N2O2S/c1-3-14-28-21-7-5-4-6-19(21)23(27)25-18-11-9-17(10-12-18)24-26-20-13-8-16(2)15-22(20)29-24/h4-13,15H,3,14H2,1-2H3,(H,25,27)
InChIKeyICWVKBKVEZTROK-UHFFFAOYSA-N
MW402.52 g/mol
LogP6.31
Rot. Bonds6

About N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-propoxybenzamide

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-propoxybenzamide (PubChem CID 4947892) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-propoxybenzamide.

Molecular Properties

Compound NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-propoxybenzamide
PubChem CID4947892
Molecular FormulaC24H22N2O2S
Molecular Weight402.52 g/mol
Exact Mass402.14
IUPAC NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-propoxybenzamide
SMILESCCCOc1ccccc1C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C24H22N2O2S/c1-3-14-28-21-7-5-4-6-19(21)23(27)25-18-11-9-17(10-12-18)24-26-20-13-8-16(2)15-22(20)29-24/h4-13,15H,3,14H2,1-2H3,(H,25,27)
InChIKeyICWVKBKVEZTROK-UHFFFAOYSA-N
XLogP6.31
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-propoxybenzamide?
The IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-propoxybenzamide (CID 4947892) is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-propoxybenzamide.
What is the SMILES notation for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-propoxybenzamide?
The canonical SMILES for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-propoxybenzamide is CCCOc1ccccc1C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1.
What is the InChIKey of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-propoxybenzamide?
The InChIKey is ICWVKBKVEZTROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2S/c1-3-14-28-21-7-5-4-6-19(21)23(27)25-18-11-9-17(10-12-18)24-26-20-13-8-16(2)15-22(20)29-24/h4-13,15H,3,14H2,1-2H3,(H,25,27).
What are the key properties of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-propoxybenzamide?
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-propoxybenzamide has a molecular weight of 402.52 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-propoxybenzamide is sourced from PubChem (CID 4947892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).