3-(1,3-benzothiazol-2-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide

C23H24N2O3S — CID 76869717

IUPAC3-(1,3-benzothiazol-2-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide
SMILESCOc1ccc(C2(CNC(=O)C=Cc3nc4ccccc4s3)CCOCC2)cc1
InChIInChI=1S/C23H24N2O3S/c1-27-18-8-6-17(7-9-18)23(12-14-28-15-13-23)16-24-21(26)10-11-22-25-19-4-2-3-5-20(19)29-22/h2-11H,12-16H2,1H3,(H,24,26)
InChIKeyTVMRDFSMJOJNJH-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.18
Rot. Bonds6

About 3-(1,3-benzothiazol-2-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide

3-(1,3-benzothiazol-2-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide (PubChem CID 76869717) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide
PubChem CID76869717
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide
SMILESCOc1ccc(C2(CNC(=O)C=Cc3nc4ccccc4s3)CCOCC2)cc1
InChIInChI=1S/C23H24N2O3S/c1-27-18-8-6-17(7-9-18)23(12-14-28-15-13-23)16-24-21(26)10-11-22-25-19-4-2-3-5-20(19)29-22/h2-11H,12-16H2,1H3,(H,24,26)
InChIKeyTVMRDFSMJOJNJH-UHFFFAOYSA-N
XLogP4.18
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 76857028
(E)-3-(4-ethoxyphenyl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide
CID 94650415
3-(5-iodofuran-2-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide
CID 76869686
N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(4-propan-2-yloxyphenyl)prop-2-enamide
CID 71964859
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 7733790
(E)-3-(4-methoxyphenyl)-N-[(1-phenylcyclopentyl)methyl]prop-2-enamide
CID 5399176
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide
CID 76859799
(E)-3-(1,3-benzothiazol-2-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 134049552
N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-phenylpropanamide
CID 27448950
3-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)prop-2-enamide
CID 78573930
3-amino-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-phenylpropanamide
CID 119749994
1-(4-methoxyphenyl)-3-[[4-(4-methylphenyl)oxan-4-yl]methyl]urea
CID 75538687

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide (CID 76869717) is 3-(1,3-benzothiazol-2-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide is COc1ccc(C2(CNC(=O)C=Cc3nc4ccccc4s3)CCOCC2)cc1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide?
The InChIKey is TVMRDFSMJOJNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-27-18-8-6-17(7-9-18)23(12-14-28-15-13-23)16-24-21(26)10-11-22-25-19-4-2-3-5-20(19)29-22/h2-11H,12-16H2,1H3,(H,24,26).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide?
3-(1,3-benzothiazol-2-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide has a molecular weight of 408.52 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide is sourced from PubChem (CID 76869717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).