1-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-4-carboxamide

C27H35N3O3S — CID 22521732

IUPAC1-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-4-carboxamide
SMILESCCC1CN(C(=O)N2CCC(C(=O)NCCc3ccc(SC)cc3)CC2)c2cc(C)ccc2O1
InChIInChI=1S/C27H35N3O3S/c1-4-22-18-30(24-17-19(2)5-10-25(24)33-22)27(32)29-15-12-21(13-16-29)26(31)28-14-11-20-6-8-23(34-3)9-7-20/h5-10,17,21-22H,4,11-16,18H2,1-3H3,(H,28,31)
InChIKeyODHDWUVSWCPWRY-UHFFFAOYSA-N
MW481.66 g/mol
LogP4.89
Rot. Bonds6

About 1-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-4-carboxamide

1-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-4-carboxamide (PubChem CID 22521732) has the molecular formula C27H35N3O3S and a molecular weight of 481.66 g/mol. Its IUPAC name is 1-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-4-carboxamide
PubChem CID22521732
Molecular FormulaC27H35N3O3S
Molecular Weight481.66 g/mol
Exact Mass481.24
IUPAC Name1-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-4-carboxamide
SMILESCCC1CN(C(=O)N2CCC(C(=O)NCCc3ccc(SC)cc3)CC2)c2cc(C)ccc2O1
InChIInChI=1S/C27H35N3O3S/c1-4-22-18-30(24-17-19(2)5-10-25(24)33-22)27(32)29-15-12-21(13-16-29)26(31)28-14-11-20-6-8-23(34-3)9-7-20/h5-10,17,21-22H,4,11-16,18H2,1-3H3,(H,28,31)
InChIKeyODHDWUVSWCPWRY-UHFFFAOYSA-N
XLogP4.89
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.66
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-4-carboxamide with MolForge

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Related Compounds

1-[(2R)-2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide
CID 92703958
1-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide
CID 22521734
1-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 22521712
1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-methylpiperidine-4-carboxamide
CID 22521662
N-[(3-bromophenyl)methyl]-1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide
CID 22521679
2-ethyl-6-methyl-N-propyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 22521561
(2S)-2-ethyl-6-methyl-N-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 1431999
1-acetyl-N-[2-(3,4-dimethylphenyl)ethyl]piperidine-4-carboxamide
CID 110795075
1-(2,5-dimethylphenyl)-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 17151811
methyl 2-[[1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carbonyl]amino]benzoate
CID 22521635
(2R)-7-methyl-5-methylsulfonyl-N-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 98005179
1-acetyl-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidine-4-carboxamide
CID 110796341

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-4-carboxamide (CID 22521732) is 1-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-4-carboxamide is CCC1CN(C(=O)N2CCC(C(=O)NCCc3ccc(SC)cc3)CC2)c2cc(C)ccc2O1.
What is the InChIKey of 1-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-4-carboxamide?
The InChIKey is ODHDWUVSWCPWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3S/c1-4-22-18-30(24-17-19(2)5-10-25(24)33-22)27(32)29-15-12-21(13-16-29)26(31)28-14-11-20-6-8-23(34-3)9-7-20/h5-10,17,21-22H,4,11-16,18H2,1-3H3,(H,28,31).
What are the key properties of 1-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-4-carboxamide?
1-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-4-carboxamide has a molecular weight of 481.66 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 22521732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).