N-[(2-methoxyphenyl)methyl]-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide

C18H18N2O3S — CID 938798

IUPACN-[(2-methoxyphenyl)methyl]-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
SMILESCOc1ccccc1CNC(=O)CCn1c(=S)oc2ccccc21
InChIInChI=1S/C18H18N2O3S/c1-22-15-8-4-2-6-13(15)12-19-17(21)10-11-20-14-7-3-5-9-16(14)23-18(20)24/h2-9H,10-12H2,1H3,(H,19,21)
InChIKeyLJGZQHRGEXCMSA-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.68
Rot. Bonds6

About N-[(2-methoxyphenyl)methyl]-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide

N-[(2-methoxyphenyl)methyl]-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide (PubChem CID 938798) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
PubChem CID938798
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC NameN-[(2-methoxyphenyl)methyl]-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
SMILESCOc1ccccc1CNC(=O)CCn1c(=S)oc2ccccc21
InChIInChI=1S/C18H18N2O3S/c1-22-15-8-4-2-6-13(15)12-19-17(21)10-11-20-14-7-3-5-9-16(14)23-18(20)24/h2-9H,10-12H2,1H3,(H,19,21)
InChIKeyLJGZQHRGEXCMSA-UHFFFAOYSA-N
XLogP3.68
TPSA56.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(pyridin-2-ylmethyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
CID 15996984
N-(2-methoxy-5-nitrophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
CID 4286051
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8645933
N-[(2-methoxyphenyl)methyl]-4-oxo-4-phenylbutanamide
CID 9246368
N-[[2-(methanesulfonamido)phenyl]methyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 46476334
N-[(2-methoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 2713308
2-(1,2-dimethylindol-3-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 110768838
N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 9481616
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 9481617
N-[(2-methoxyphenyl)methyl]-3-phenoxypropanamide
CID 26734453
N-[(2-fluorophenyl)methyl]-3-(2-methoxyphenyl)propanamide
CID 40600143
N-[(2-methoxyphenyl)methyl]-3-(4-methylanilino)propanamide
CID 109021998

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide (CID 938798) is N-[(2-methoxyphenyl)methyl]-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide is COc1ccccc1CNC(=O)CCn1c(=S)oc2ccccc21.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
The InChIKey is LJGZQHRGEXCMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-22-15-8-4-2-6-13(15)12-19-17(21)10-11-20-14-7-3-5-9-16(14)23-18(20)24/h2-9H,10-12H2,1H3,(H,19,21).
What are the key properties of N-[(2-methoxyphenyl)methyl]-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
N-[(2-methoxyphenyl)methyl]-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide has a molecular weight of 342.42 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide is sourced from PubChem (CID 938798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).