N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-methoxyphenyl)propanamide

C24H22N2O2S — CID 86577376

IUPACN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C24H22N2O2S/c1-28-20-13-8-17(9-14-20)10-15-23(27)25-19-11-6-18(7-12-19)16-24-26-21-4-2-3-5-22(21)29-24/h2-9,11-14H,10,15-16H2,1H3,(H,25,27)
InChIKeyLRURQHCTEYIGFH-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.47
Rot. Bonds7

About N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-methoxyphenyl)propanamide

N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-methoxyphenyl)propanamide (PubChem CID 86577376) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-methoxyphenyl)propanamide
PubChem CID86577376
Molecular FormulaC24H22N2O2S
Molecular Weight402.52 g/mol
Exact Mass402.14
IUPAC NameN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C24H22N2O2S/c1-28-20-13-8-17(9-14-20)10-15-23(27)25-19-11-6-18(7-12-19)16-24-26-21-4-2-3-5-22(21)29-24/h2-9,11-14H,10,15-16H2,1H3,(H,25,27)
InChIKeyLRURQHCTEYIGFH-UHFFFAOYSA-N
XLogP5.47
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-methoxyphenyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-methoxyphenyl)propanamide
CID 17359922
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 60527045
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3,5-dimethoxybenzamide
CID 8699405
3-(1,3-benzothiazol-2-yl)-N-[4-(2-hydroxyethyl)phenyl]propanamide
CID 110902223
4-amino-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methoxybutanamide
CID 120587004
3-(1,3-benzothiazol-2-yl)-N-[4-(4-methylphenoxy)phenyl]propanamide
CID 7980639
3-(1,3-benzothiazol-2-yl)-N-[3-(4-methoxyphenyl)propyl]propanamide
CID 55920680
methyl 2-[[2-[4-[3-(1,3-benzothiazol-2-yl)propanoylamino]phenyl]acetyl]amino]acetate
CID 55781761
3-[4-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]propanoic acid
CID 119252157
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(carbamoylamino)pentanamide
CID 36556620
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-propan-2-yloxybenzamide
CID 54858442
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 18279752

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-methoxyphenyl)propanamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-methoxyphenyl)propanamide (CID 86577376) is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-methoxyphenyl)propanamide is COc1ccc(CCC(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)cc1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-methoxyphenyl)propanamide?
The InChIKey is LRURQHCTEYIGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2S/c1-28-20-13-8-17(9-14-20)10-15-23(27)25-19-11-6-18(7-12-19)16-24-26-21-4-2-3-5-22(21)29-24/h2-9,11-14H,10,15-16H2,1H3,(H,25,27).
What are the key properties of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-methoxyphenyl)propanamide?
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-methoxyphenyl)propanamide has a molecular weight of 402.52 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 86577376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).