1-[amino-[2-(methylamino)phenyl]methyl]-5-methyl-N-[(4-methylsulfanylphenyl)methyl]-3,4a-dihydro-2H-pyrido[2,3-b][1,4]oxazine-6-carboxamide;ethane

C27H37N5O2S — CID 142286699

IUPAC1-[amino-[2-(methylamino)phenyl]methyl]-5-methyl-N-[(4-methylsulfanylphenyl)methyl]-3,4a-dihydro-2H-pyrido[2,3-b][1,4]oxazine-6-carboxamide;ethane
SMILESCC.CNc1ccccc1C(N)N1CCOC2C1=CC=C(C(=O)NCc1ccc(SC)cc1)N2C
InChIInChI=1S/C25H31N5O2S.C2H6/c1-27-20-7-5-4-6-19(20)23(26)30-14-15-32-25-22(30)13-12-21(29(25)2)24(31)28-16-17-8-10-18(33-3)11-9-17;1-2/h4-13,23,25,27H,14-16,26H2,1-3H3,(H,28,31);1-2H3
InChIKeyRYYRGUSJBLGNEX-UHFFFAOYSA-N
MW495.69 g/mol
LogP4.12
Rot. Bonds7

About 1-[amino-[2-(methylamino)phenyl]methyl]-5-methyl-N-[(4-methylsulfanylphenyl)methyl]-3,4a-dihydro-2H-pyrido[2,3-b][1,4]oxazine-6-carboxamide;ethane

1-[amino-[2-(methylamino)phenyl]methyl]-5-methyl-N-[(4-methylsulfanylphenyl)methyl]-3,4a-dihydro-2H-pyrido[2,3-b][1,4]oxazine-6-carboxamide;ethane (PubChem CID 142286699) has the molecular formula C27H37N5O2S and a molecular weight of 495.69 g/mol. Its IUPAC name is 1-[amino-[2-(methylamino)phenyl]methyl]-5-methyl-N-[(4-methylsulfanylphenyl)methyl]-3,4a-dihydro-2H-pyrido[2,3-b][1,4]oxazine-6-carboxamide;ethane.

Molecular Properties

Compound Name1-[amino-[2-(methylamino)phenyl]methyl]-5-methyl-N-[(4-methylsulfanylphenyl)methyl]-3,4a-dihydro-2H-pyrido[2,3-b][1,4]oxazine-6-carboxamide;ethane
PubChem CID142286699
Molecular FormulaC27H37N5O2S
Molecular Weight495.69 g/mol
Exact Mass495.27
IUPAC Name1-[amino-[2-(methylamino)phenyl]methyl]-5-methyl-N-[(4-methylsulfanylphenyl)methyl]-3,4a-dihydro-2H-pyrido[2,3-b][1,4]oxazine-6-carboxamide;ethane
SMILESCC.CNc1ccccc1C(N)N1CCOC2C1=CC=C(C(=O)NCc1ccc(SC)cc1)N2C
InChIInChI=1S/C25H31N5O2S.C2H6/c1-27-20-7-5-4-6-19(20)23(26)30-14-15-32-25-22(30)13-12-21(29(25)2)24(31)28-16-17-8-10-18(33-3)11-9-17;1-2/h4-13,23,25,27H,14-16,26H2,1-3H3,(H,28,31);1-2H3
InChIKeyRYYRGUSJBLGNEX-UHFFFAOYSA-N
XLogP4.12
TPSA82.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.69
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[amino-[2-(methylamino)phenyl]methyl]-5-methyl-N-[(4-methylsulfanylphenyl)methyl]-3,4a-dihydro-2H-pyrido[2,3-b][1,4]oxazine-6-carboxamide;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-[2-(methylamino)phenyl]methyl]-5-methyl-N-[(4-methylsulfanylphenyl)methyl]-3,4a-dihydro-2H-pyrido[2,3-b][1,4]oxazine-6-carboxamide;ethane?
The IUPAC name of 1-[amino-[2-(methylamino)phenyl]methyl]-5-methyl-N-[(4-methylsulfanylphenyl)methyl]-3,4a-dihydro-2H-pyrido[2,3-b][1,4]oxazine-6-carboxamide;ethane (CID 142286699) is 1-[amino-[2-(methylamino)phenyl]methyl]-5-methyl-N-[(4-methylsulfanylphenyl)methyl]-3,4a-dihydro-2H-pyrido[2,3-b][1,4]oxazine-6-carboxamide;ethane.
What is the SMILES notation for 1-[amino-[2-(methylamino)phenyl]methyl]-5-methyl-N-[(4-methylsulfanylphenyl)methyl]-3,4a-dihydro-2H-pyrido[2,3-b][1,4]oxazine-6-carboxamide;ethane?
The canonical SMILES for 1-[amino-[2-(methylamino)phenyl]methyl]-5-methyl-N-[(4-methylsulfanylphenyl)methyl]-3,4a-dihydro-2H-pyrido[2,3-b][1,4]oxazine-6-carboxamide;ethane is CC.CNc1ccccc1C(N)N1CCOC2C1=CC=C(C(=O)NCc1ccc(SC)cc1)N2C.
What is the InChIKey of 1-[amino-[2-(methylamino)phenyl]methyl]-5-methyl-N-[(4-methylsulfanylphenyl)methyl]-3,4a-dihydro-2H-pyrido[2,3-b][1,4]oxazine-6-carboxamide;ethane?
The InChIKey is RYYRGUSJBLGNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2S.C2H6/c1-27-20-7-5-4-6-19(20)23(26)30-14-15-32-25-22(30)13-12-21(29(25)2)24(31)28-16-17-8-10-18(33-3)11-9-17;1-2/h4-13,23,25,27H,14-16,26H2,1-3H3,(H,28,31);1-2H3.
What are the key properties of 1-[amino-[2-(methylamino)phenyl]methyl]-5-methyl-N-[(4-methylsulfanylphenyl)methyl]-3,4a-dihydro-2H-pyrido[2,3-b][1,4]oxazine-6-carboxamide;ethane?
1-[amino-[2-(methylamino)phenyl]methyl]-5-methyl-N-[(4-methylsulfanylphenyl)methyl]-3,4a-dihydro-2H-pyrido[2,3-b][1,4]oxazine-6-carboxamide;ethane has a molecular weight of 495.69 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[2-(methylamino)phenyl]methyl]-5-methyl-N-[(4-methylsulfanylphenyl)methyl]-3,4a-dihydro-2H-pyrido[2,3-b][1,4]oxazine-6-carboxamide;ethane is sourced from PubChem (CID 142286699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).