N-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide

C17H16N2O3S2 — CID 99814312

IUPACN-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESCN(Cc1ccc([S@@](C)=O)cc1)C(=O)c1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C17H16N2O3S2/c1-19(10-11-3-6-13(7-4-11)24(2)21)16(20)12-5-8-14-15(9-12)22-17(23)18-14/h3-9H,10H2,1-2H3,(H,18,23)/t24-/m1/s1
InChIKeyRSMBIPWNYADDNF-XMMPIXPASA-N
MW360.46 g/mol
LogP3.50
Rot. Bonds4

About N-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide

N-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide (PubChem CID 99814312) has the molecular formula C17H16N2O3S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is N-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
PubChem CID99814312
Molecular FormulaC17H16N2O3S2
Molecular Weight360.46 g/mol
Exact Mass360.06
IUPAC NameN-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESCN(Cc1ccc([S@@](C)=O)cc1)C(=O)c1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C17H16N2O3S2/c1-19(10-11-3-6-13(7-4-11)24(2)21)16(20)12-5-8-14-15(9-12)22-17(23)18-14/h3-9H,10H2,1-2H3,(H,18,23)/t24-/m1/s1
InChIKeyRSMBIPWNYADDNF-XMMPIXPASA-N
XLogP3.50
TPSA66.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide 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-[2-[(S)-methylsulfinyl]ethyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99811803
methyl 2-[(2-methoxy-2-oxoethyl)-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate
CID 99809336
N-(1,3-benzodioxol-5-yl)-N-methyl-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99714193
N-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-N-methyl-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 96569221
1-methyl-1-[(4-methylsulfinylphenyl)methyl]-3-[(5-methylthiophen-2-yl)methyl]urea
CID 71977301
4-fluoro-N-[(4-fluorophenyl)methyl]-N,3-dimethylbenzamide
CID 63213175
N-[(2-bromophenyl)methyl]-N-methyl-4-methylsulfinylbenzamide
CID 78794386
3-amino-N-[(4-fluorophenyl)methyl]-N,4-dimethylbenzamide
CID 43574101
6-hydroxy-3H-1,3-benzoxazole-2-thione
CID 14749846
N-[(4-ethylsulfanyloxan-4-yl)methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 95932881
N-benzyl-N,2-dimethyl-1,3-benzoxazole-5-carboxamide
CID 110387920
N-[(4-bromophenyl)methyl]-3,4-dichloro-N-methylbenzamide
CID 60628401

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide (CID 99814312) is N-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is CN(Cc1ccc([S@@](C)=O)cc1)C(=O)c1ccc2[nH]c(=S)oc2c1.
What is the InChIKey of N-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The InChIKey is RSMBIPWNYADDNF-XMMPIXPASA-N. The full InChI is InChI=1S/C17H16N2O3S2/c1-19(10-11-3-6-13(7-4-11)24(2)21)16(20)12-5-8-14-15(9-12)22-17(23)18-14/h3-9H,10H2,1-2H3,(H,18,23)/t24-/m1/s1.
What are the key properties of N-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
N-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide has a molecular weight of 360.46 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 99814312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).