4-(2-methoxyphenyl)-N-[(4-phenylsulfanyloxan-4-yl)methyl]oxane-4-carboxamide

C25H31NO4S — CID 90604708

IUPAC4-(2-methoxyphenyl)-N-[(4-phenylsulfanyloxan-4-yl)methyl]oxane-4-carboxamide
SMILESCOc1ccccc1C1(C(=O)NCC2(Sc3ccccc3)CCOCC2)CCOCC1
InChIInChI=1S/C25H31NO4S/c1-28-22-10-6-5-9-21(22)25(13-17-30-18-14-25)23(27)26-19-24(11-15-29-16-12-24)31-20-7-3-2-4-8-20/h2-10H,11-19H2,1H3,(H,26,27)
InChIKeyJXYLROCWMPFIHD-UHFFFAOYSA-N
MW441.59 g/mol
LogP4.20
Rot. Bonds7

About 4-(2-methoxyphenyl)-N-[(4-phenylsulfanyloxan-4-yl)methyl]oxane-4-carboxamide

4-(2-methoxyphenyl)-N-[(4-phenylsulfanyloxan-4-yl)methyl]oxane-4-carboxamide (PubChem CID 90604708) has the molecular formula C25H31NO4S and a molecular weight of 441.59 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-N-[(4-phenylsulfanyloxan-4-yl)methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-N-[(4-phenylsulfanyloxan-4-yl)methyl]oxane-4-carboxamide
PubChem CID90604708
Molecular FormulaC25H31NO4S
Molecular Weight441.59 g/mol
Exact Mass441.20
IUPAC Name4-(2-methoxyphenyl)-N-[(4-phenylsulfanyloxan-4-yl)methyl]oxane-4-carboxamide
SMILESCOc1ccccc1C1(C(=O)NCC2(Sc3ccccc3)CCOCC2)CCOCC1
InChIInChI=1S/C25H31NO4S/c1-28-22-10-6-5-9-21(22)25(13-17-30-18-14-25)23(27)26-19-24(11-15-29-16-12-24)31-20-7-3-2-4-8-20/h2-10H,11-19H2,1H3,(H,26,27)
InChIKeyJXYLROCWMPFIHD-UHFFFAOYSA-N
XLogP4.20
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.59
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N'-(2-methoxyphenyl)-N-[(4-phenylsulfanyloxan-4-yl)methyl]oxamide
CID 90604824
N-[(4-phenylsulfanyloxan-4-yl)methyl]-1-thiophen-2-ylcyclopentane-1-carboxamide
CID 90523284
4-(2-methoxyphenyl)-N-(2-morpholin-4-ylethyl)oxane-4-carboxamide
CID 47717791
N-methyl-N'-[(4-phenylsulfanyloxan-4-yl)methyl]oxamide
CID 90604785
2,2-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]propanamide
CID 90604589
2-[[1-(2-methoxyphenyl)cyclopentanecarbonyl]amino]acetic acid
CID 110466240
2-phenoxy-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzamide
CID 90523291
2-ethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide
CID 90604592
N-[2-(2-chlorophenyl)-2-methoxyethyl]-4-(2-methoxyphenyl)oxane-4-carboxamide
CID 90623808
1-cyclopropyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
CID 90604890
3-methoxy-1-methyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]pyrazole-4-carboxamide
CID 90604624
1-benzhydryl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
CID 72717034

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-N-[(4-phenylsulfanyloxan-4-yl)methyl]oxane-4-carboxamide?
The IUPAC name of 4-(2-methoxyphenyl)-N-[(4-phenylsulfanyloxan-4-yl)methyl]oxane-4-carboxamide (CID 90604708) is 4-(2-methoxyphenyl)-N-[(4-phenylsulfanyloxan-4-yl)methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(2-methoxyphenyl)-N-[(4-phenylsulfanyloxan-4-yl)methyl]oxane-4-carboxamide?
The canonical SMILES for 4-(2-methoxyphenyl)-N-[(4-phenylsulfanyloxan-4-yl)methyl]oxane-4-carboxamide is COc1ccccc1C1(C(=O)NCC2(Sc3ccccc3)CCOCC2)CCOCC1.
What is the InChIKey of 4-(2-methoxyphenyl)-N-[(4-phenylsulfanyloxan-4-yl)methyl]oxane-4-carboxamide?
The InChIKey is JXYLROCWMPFIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4S/c1-28-22-10-6-5-9-21(22)25(13-17-30-18-14-25)23(27)26-19-24(11-15-29-16-12-24)31-20-7-3-2-4-8-20/h2-10H,11-19H2,1H3,(H,26,27).
What are the key properties of 4-(2-methoxyphenyl)-N-[(4-phenylsulfanyloxan-4-yl)methyl]oxane-4-carboxamide?
4-(2-methoxyphenyl)-N-[(4-phenylsulfanyloxan-4-yl)methyl]oxane-4-carboxamide has a molecular weight of 441.59 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-N-[(4-phenylsulfanyloxan-4-yl)methyl]oxane-4-carboxamide is sourced from PubChem (CID 90604708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).