4-[[[methoxy-[4-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methyl]amino]methyl]benzenethiol

C25H28N2O2S — CID 142286525

IUPAC4-[[[methoxy-[4-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methyl]amino]methyl]benzenethiol
SMILESCOC(NCc1ccc(S)cc1)c1ccc2c(c1)OCCN2CCc1ccccc1
InChIInChI=1S/C25H28N2O2S/c1-28-25(26-18-20-7-10-22(30)11-8-20)21-9-12-23-24(17-21)29-16-15-27(23)14-13-19-5-3-2-4-6-19/h2-12,17,25-26,30H,13-16,18H2,1H3
InChIKeyPLENCSQKUHDXOB-UHFFFAOYSA-N
MW420.58 g/mol
LogP4.85
Rot. Bonds8

About 4-[[[methoxy-[4-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methyl]amino]methyl]benzenethiol

4-[[[methoxy-[4-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methyl]amino]methyl]benzenethiol (PubChem CID 142286525) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is 4-[[[methoxy-[4-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methyl]amino]methyl]benzenethiol.

Molecular Properties

Compound Name4-[[[methoxy-[4-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methyl]amino]methyl]benzenethiol
PubChem CID142286525
Molecular FormulaC25H28N2O2S
Molecular Weight420.58 g/mol
Exact Mass420.19
IUPAC Name4-[[[methoxy-[4-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methyl]amino]methyl]benzenethiol
SMILESCOC(NCc1ccc(S)cc1)c1ccc2c(c1)OCCN2CCc1ccccc1
InChIInChI=1S/C25H28N2O2S/c1-28-25(26-18-20-7-10-22(30)11-8-20)21-9-12-23-24(17-21)29-16-15-27(23)14-13-19-5-3-2-4-6-19/h2-12,17,25-26,30H,13-16,18H2,1H3
InChIKeyPLENCSQKUHDXOB-UHFFFAOYSA-N
XLogP4.85
TPSA33.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[[[methoxy-[4-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methyl]amino]methyl]benzenethiol with MolForge

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Related Compounds

[4-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanol
CID 82058003
(E)-N-tert-butyl-2-[7-[methoxy-[(4-methylsulfanylphenyl)methylamino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-1-ene-1,3-diamine
CID 142286566
N-benzyl-3-(2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine
CID 59700590
methyl 2-(7-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate
CID 167447244
2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methylamino]butanoic acid
CID 11773102
(4-propyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanamine
CID 82339274
4-[2-(2-methoxyethoxy)ethyl]-2,3-dihydro-1,4-benzoxazine
CID 163276565
2-(benzylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 61046179
2-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide
CID 86972389
[1-[(2-methoxyphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]-[(4-sulfanylphenyl)methylamino]methanol
CID 142286668
2-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 110754901
methyl 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)furan-2-carboxylate
CID 33449348

Frequently Asked Questions

What is the IUPAC name of 4-[[[methoxy-[4-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methyl]amino]methyl]benzenethiol?
The IUPAC name of 4-[[[methoxy-[4-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methyl]amino]methyl]benzenethiol (CID 142286525) is 4-[[[methoxy-[4-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methyl]amino]methyl]benzenethiol.
What is the SMILES notation for 4-[[[methoxy-[4-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methyl]amino]methyl]benzenethiol?
The canonical SMILES for 4-[[[methoxy-[4-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methyl]amino]methyl]benzenethiol is COC(NCc1ccc(S)cc1)c1ccc2c(c1)OCCN2CCc1ccccc1.
What is the InChIKey of 4-[[[methoxy-[4-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methyl]amino]methyl]benzenethiol?
The InChIKey is PLENCSQKUHDXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-28-25(26-18-20-7-10-22(30)11-8-20)21-9-12-23-24(17-21)29-16-15-27(23)14-13-19-5-3-2-4-6-19/h2-12,17,25-26,30H,13-16,18H2,1H3.
What are the key properties of 4-[[[methoxy-[4-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methyl]amino]methyl]benzenethiol?
4-[[[methoxy-[4-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methyl]amino]methyl]benzenethiol has a molecular weight of 420.58 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[methoxy-[4-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methyl]amino]methyl]benzenethiol is sourced from PubChem (CID 142286525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).