1-(3,5-dicyclopropylphenyl)-N-[(4-sulfanylphenyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide

C27H27N3O2S — CID 142286458

IUPAC1-(3,5-dicyclopropylphenyl)-N-[(4-sulfanylphenyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide
SMILESO=C(NCc1ccc(S)cc1)c1ccc2c(n1)OCCN2c1cc(C2CC2)cc(C2CC2)c1
InChIInChI=1S/C27H27N3O2S/c31-26(28-16-17-1-7-23(33)8-2-17)24-9-10-25-27(29-24)32-12-11-30(25)22-14-20(18-3-4-18)13-21(15-22)19-5-6-19/h1-2,7-10,13-15,18-19,33H,3-6,11-12,16H2,(H,28,31)
InChIKeyCGVRLADBOYWDOD-UHFFFAOYSA-N
MW457.60 g/mol
LogP5.59
Rot. Bonds6

About 1-(3,5-dicyclopropylphenyl)-N-[(4-sulfanylphenyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide

1-(3,5-dicyclopropylphenyl)-N-[(4-sulfanylphenyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide (PubChem CID 142286458) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is 1-(3,5-dicyclopropylphenyl)-N-[(4-sulfanylphenyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide.

Molecular Properties

Compound Name1-(3,5-dicyclopropylphenyl)-N-[(4-sulfanylphenyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide
PubChem CID142286458
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC Name1-(3,5-dicyclopropylphenyl)-N-[(4-sulfanylphenyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide
SMILESO=C(NCc1ccc(S)cc1)c1ccc2c(n1)OCCN2c1cc(C2CC2)cc(C2CC2)c1
InChIInChI=1S/C27H27N3O2S/c31-26(28-16-17-1-7-23(33)8-2-17)24-9-10-25-27(29-24)32-12-11-30(25)22-14-20(18-3-4-18)13-21(15-22)19-5-6-19/h1-2,7-10,13-15,18-19,33H,3-6,11-12,16H2,(H,28,31)
InChIKeyCGVRLADBOYWDOD-UHFFFAOYSA-N
XLogP5.59
TPSA54.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dicyclopropylphenyl)-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide
CID 134253867
1-(4-cyclobutylphenyl)-N-[(4-methylsulfinylphenyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide
CID 142286320
1-(3,5-dicyclopropylphenyl)-N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide
CID 134253827
1-[3-(2-amino-2-oxoethoxy)phenyl]-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide
CID 134254011
4-(3,5-dicyclopropylphenyl)-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 156571472
4-(2,6-dicyclopropyl-4-pyridinyl)-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 156571590
2-[[1-(2,6-dicyclopropyl-4-pyridinyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carbonyl]amino]-2-(4-methylsulfonylphenyl)propanoic acid
CID 134249310
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134254100
N-[(4-aminosulfanylphenyl)methyl]-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134253915
N-benzyl-3H-pyrido[2,3-b][1,4]oxazine-6-carboxamide
CID 123326423
2-cyclopropyl-N-[(4-fluorophenyl)methyl]imidazo[1,2-b]pyridazine-6-carboxamide
CID 154854058
5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[(4-methoxyphenyl)methyl]pyridine-2-carboxamide
CID 109190371

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dicyclopropylphenyl)-N-[(4-sulfanylphenyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide?
The IUPAC name of 1-(3,5-dicyclopropylphenyl)-N-[(4-sulfanylphenyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide (CID 142286458) is 1-(3,5-dicyclopropylphenyl)-N-[(4-sulfanylphenyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide.
What is the SMILES notation for 1-(3,5-dicyclopropylphenyl)-N-[(4-sulfanylphenyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide?
The canonical SMILES for 1-(3,5-dicyclopropylphenyl)-N-[(4-sulfanylphenyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide is O=C(NCc1ccc(S)cc1)c1ccc2c(n1)OCCN2c1cc(C2CC2)cc(C2CC2)c1.
What is the InChIKey of 1-(3,5-dicyclopropylphenyl)-N-[(4-sulfanylphenyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide?
The InChIKey is CGVRLADBOYWDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S/c31-26(28-16-17-1-7-23(33)8-2-17)24-9-10-25-27(29-24)32-12-11-30(25)22-14-20(18-3-4-18)13-21(15-22)19-5-6-19/h1-2,7-10,13-15,18-19,33H,3-6,11-12,16H2,(H,28,31).
What are the key properties of 1-(3,5-dicyclopropylphenyl)-N-[(4-sulfanylphenyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide?
1-(3,5-dicyclopropylphenyl)-N-[(4-sulfanylphenyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide has a molecular weight of 457.60 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dicyclopropylphenyl)-N-[(4-sulfanylphenyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 142286458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).