tert-butyl N-[1-(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)-2-phenylethyl]carbamate

C22H26N2O3S — CID 22623056

IUPACtert-butyl N-[1-(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)-2-phenylethyl]carbamate
SMILESCC1Oc2ccc(C(Cc3ccccc3)NC(=O)OC(C)(C)C)cc2NC1=S
InChIInChI=1S/C22H26N2O3S/c1-14-20(28)23-18-13-16(10-11-19(18)26-14)17(12-15-8-6-5-7-9-15)24-21(25)27-22(2,3)4/h5-11,13-14,17H,12H2,1-4H3,(H,23,28)(H,24,25)
InChIKeyLDPSYRFUIHOQBG-UHFFFAOYSA-N
MW398.53 g/mol
LogP5.02
Rot. Bonds4

About tert-butyl N-[1-(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)-2-phenylethyl]carbamate

tert-butyl N-[1-(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)-2-phenylethyl]carbamate (PubChem CID 22623056) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is tert-butyl N-[1-(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)-2-phenylethyl]carbamate
PubChem CID22623056
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Nametert-butyl N-[1-(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)-2-phenylethyl]carbamate
SMILESCC1Oc2ccc(C(Cc3ccccc3)NC(=O)OC(C)(C)C)cc2NC1=S
InChIInChI=1S/C22H26N2O3S/c1-14-20(28)23-18-13-16(10-11-19(18)26-14)17(12-15-8-6-5-7-9-15)24-21(25)27-22(2,3)4/h5-11,13-14,17H,12H2,1-4H3,(H,23,28)(H,24,25)
InChIKeyLDPSYRFUIHOQBG-UHFFFAOYSA-N
XLogP5.02
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)-2-phenylethyl]carbamate (CID 22623056) is tert-butyl N-[1-(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)-2-phenylethyl]carbamate is CC1Oc2ccc(C(Cc3ccccc3)NC(=O)OC(C)(C)C)cc2NC1=S.
What is the InChIKey of tert-butyl N-[1-(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)-2-phenylethyl]carbamate?
The InChIKey is LDPSYRFUIHOQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-14-20(28)23-18-13-16(10-11-19(18)26-14)17(12-15-8-6-5-7-9-15)24-21(25)27-22(2,3)4/h5-11,13-14,17H,12H2,1-4H3,(H,23,28)(H,24,25).
What are the key properties of tert-butyl N-[1-(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)-2-phenylethyl]carbamate?
tert-butyl N-[1-(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)-2-phenylethyl]carbamate has a molecular weight of 398.53 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)-2-phenylethyl]carbamate is sourced from PubChem (CID 22623056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).