N-[2-cyano-1-(4-ethylsulfanylphenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide

C27H24F3N3O2S — CID 156571504

IUPACN-[2-cyano-1-(4-ethylsulfanylphenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCCSc1ccc(C(CC#N)NC(=O)c2ccc3c(c2)N(c2ccc(C(F)(F)F)cc2)CCO3)cc1
InChIInChI=1S/C27H24F3N3O2S/c1-2-36-22-10-3-18(4-11-22)23(13-14-31)32-26(34)19-5-12-25-24(17-19)33(15-16-35-25)21-8-6-20(7-9-21)27(28,29)30/h3-12,17,23H,2,13,15-16H2,1H3,(H,32,34)
InChIKeyPSMCWHCWJBNKLC-UHFFFAOYSA-N
MW511.57 g/mol
LogP6.73
Rot. Bonds7

About N-[2-cyano-1-(4-ethylsulfanylphenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide

N-[2-cyano-1-(4-ethylsulfanylphenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 156571504) has the molecular formula C27H24F3N3O2S and a molecular weight of 511.57 g/mol. Its IUPAC name is N-[2-cyano-1-(4-ethylsulfanylphenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-[2-cyano-1-(4-ethylsulfanylphenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID156571504
Molecular FormulaC27H24F3N3O2S
Molecular Weight511.57 g/mol
Exact Mass511.15
IUPAC NameN-[2-cyano-1-(4-ethylsulfanylphenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCCSc1ccc(C(CC#N)NC(=O)c2ccc3c(c2)N(c2ccc(C(F)(F)F)cc2)CCO3)cc1
InChIInChI=1S/C27H24F3N3O2S/c1-2-36-22-10-3-18(4-11-22)23(13-14-31)32-26(34)19-5-12-25-24(17-19)33(15-16-35-25)21-8-6-20(7-9-21)27(28,29)30/h3-12,17,23H,2,13,15-16H2,1H3,(H,32,34)
InChIKeyPSMCWHCWJBNKLC-UHFFFAOYSA-N
XLogP6.73
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.57
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-1-(4-ethylsulfanylphenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-[2-cyano-1-(4-ethylsulfanylphenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide (CID 156571504) is N-[2-cyano-1-(4-ethylsulfanylphenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-[2-cyano-1-(4-ethylsulfanylphenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-[2-cyano-1-(4-ethylsulfanylphenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide is CCSc1ccc(C(CC#N)NC(=O)c2ccc3c(c2)N(c2ccc(C(F)(F)F)cc2)CCO3)cc1.
What is the InChIKey of N-[2-cyano-1-(4-ethylsulfanylphenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is PSMCWHCWJBNKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O2S/c1-2-36-22-10-3-18(4-11-22)23(13-14-31)32-26(34)19-5-12-25-24(17-19)33(15-16-35-25)21-8-6-20(7-9-21)27(28,29)30/h3-12,17,23H,2,13,15-16H2,1H3,(H,32,34).
What are the key properties of N-[2-cyano-1-(4-ethylsulfanylphenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
N-[2-cyano-1-(4-ethylsulfanylphenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 511.57 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-1-(4-ethylsulfanylphenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 156571504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).