4-(2,6-dicyclopropyl-4-pyridinyl)-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide

C29H31N3O2S — CID 156571590

IUPAC4-(2,6-dicyclopropyl-4-pyridinyl)-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
SMILESCCSc1ccc(CNC(=O)c2ccc3c(c2)OCCN3c2cc(C3CC3)nc(C3CC3)c2)cc1
InChIInChI=1S/C29H31N3O2S/c1-2-35-24-10-3-19(4-11-24)18-30-29(33)22-9-12-27-28(15-22)34-14-13-32(27)23-16-25(20-5-6-20)31-26(17-23)21-7-8-21/h3-4,9-12,15-17,20-21H,2,5-8,13-14,18H2,1H3,(H,30,33)
InChIKeyIHEMOHCKXDDULR-UHFFFAOYSA-N
MW485.65 g/mol
LogP6.41
Rot. Bonds8

About 4-(2,6-dicyclopropyl-4-pyridinyl)-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide

4-(2,6-dicyclopropyl-4-pyridinyl)-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide (PubChem CID 156571590) has the molecular formula C29H31N3O2S and a molecular weight of 485.65 g/mol. Its IUPAC name is 4-(2,6-dicyclopropyl-4-pyridinyl)-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound Name4-(2,6-dicyclopropyl-4-pyridinyl)-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
PubChem CID156571590
Molecular FormulaC29H31N3O2S
Molecular Weight485.65 g/mol
Exact Mass485.21
IUPAC Name4-(2,6-dicyclopropyl-4-pyridinyl)-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
SMILESCCSc1ccc(CNC(=O)c2ccc3c(c2)OCCN3c2cc(C3CC3)nc(C3CC3)c2)cc1
InChIInChI=1S/C29H31N3O2S/c1-2-35-24-10-3-19(4-11-24)18-30-29(33)22-9-12-27-28(15-22)34-14-13-32(27)23-16-25(20-5-6-20)31-26(17-23)21-7-8-21/h3-4,9-12,15-17,20-21H,2,5-8,13-14,18H2,1H3,(H,30,33)
InChIKeyIHEMOHCKXDDULR-UHFFFAOYSA-N
XLogP6.41
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.65
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(2,6-dicyclopropyl-4-pyridinyl)-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide with MolForge

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Related Compounds

4-(3,5-dicyclopropylphenyl)-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 156571472
1-(3,5-dicyclopropylphenyl)-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide
CID 134253867
N-[(4-aminosulfanylphenyl)methyl]-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134253915
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134254100
4-(3,4-dimethoxyphenyl)-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134253858
5-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide
CID 142286455
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-(2,6-dicyclopropyl-4-pyridinyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 156571568
4-[3-(1-cyanocyclopropyl)phenyl]-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134254112
4-(4-tert-butylphenyl)-N-[(4-methylsulfinylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134254009
N-[(4-methylsulfanylphenyl)methyl]-4-(3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 142286586
N-[(4-methylsulfanylphenyl)methyl]-5-(3-phenyl-2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide
CID 142286542
1-(3,5-dicyclopropylphenyl)-N-[(4-sulfanylphenyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide
CID 142286458

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dicyclopropyl-4-pyridinyl)-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
The IUPAC name of 4-(2,6-dicyclopropyl-4-pyridinyl)-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide (CID 156571590) is 4-(2,6-dicyclopropyl-4-pyridinyl)-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for 4-(2,6-dicyclopropyl-4-pyridinyl)-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for 4-(2,6-dicyclopropyl-4-pyridinyl)-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide is CCSc1ccc(CNC(=O)c2ccc3c(c2)OCCN3c2cc(C3CC3)nc(C3CC3)c2)cc1.
What is the InChIKey of 4-(2,6-dicyclopropyl-4-pyridinyl)-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
The InChIKey is IHEMOHCKXDDULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2S/c1-2-35-24-10-3-19(4-11-24)18-30-29(33)22-9-12-27-28(15-22)34-14-13-32(27)23-16-25(20-5-6-20)31-26(17-23)21-7-8-21/h3-4,9-12,15-17,20-21H,2,5-8,13-14,18H2,1H3,(H,30,33).
What are the key properties of 4-(2,6-dicyclopropyl-4-pyridinyl)-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
4-(2,6-dicyclopropyl-4-pyridinyl)-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide has a molecular weight of 485.65 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dicyclopropyl-4-pyridinyl)-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 156571590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).