2-[1-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone

C28H38N4O5S — CID 158481774

IUPAC2-[1-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
SMILESCOc1ccc(C(=O)Cc2cc(S(C)(=O)=O)cnc2N2CCC(CC(=O)N3CCCN(C)CC3)CC2)cc1
InChIInChI=1S/C28H38N4O5S/c1-30-11-4-12-31(16-15-30)27(34)17-21-9-13-32(14-10-21)28-23(18-25(20-29-28)38(3,35)36)19-26(33)22-5-7-24(37-2)8-6-22/h5-8,18,20-21H,4,9-17,19H2,1-3H3
InChIKeyWTWVSWFAZFJQGW-UHFFFAOYSA-N
MW542.70 g/mol
LogP2.69
Rot. Bonds8

About 2-[1-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone

2-[1-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone (PubChem CID 158481774) has the molecular formula C28H38N4O5S and a molecular weight of 542.70 g/mol. Its IUPAC name is 2-[1-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
PubChem CID158481774
Molecular FormulaC28H38N4O5S
Molecular Weight542.70 g/mol
Exact Mass542.26
IUPAC Name2-[1-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
SMILESCOc1ccc(C(=O)Cc2cc(S(C)(=O)=O)cnc2N2CCC(CC(=O)N3CCCN(C)CC3)CC2)cc1
InChIInChI=1S/C28H38N4O5S/c1-30-11-4-12-31(16-15-30)27(34)17-21-9-13-32(14-10-21)28-23(18-25(20-29-28)38(3,35)36)19-26(33)22-5-7-24(37-2)8-6-22/h5-8,18,20-21H,4,9-17,19H2,1-3H3
InChIKeyWTWVSWFAZFJQGW-UHFFFAOYSA-N
XLogP2.69
TPSA100.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.70
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[1-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone with MolForge

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Related Compounds

4-methoxy-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
CID 67345373
2-(2,4-dimethoxyphenyl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 39948329
(4-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 6467901
3-chloro-N-[6-cyano-2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-3-pyridinyl]benzamide
CID 67341111
3-chloro-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-pyridin-3-yl-3-pyridinyl]benzamide
CID 67341091
2-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 17387901
2-[4-(aminomethyl)cyclohexyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 63613057
N-(4-methoxyphenyl)-4-methyl-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 55843878
2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]-1-thiomorpholin-4-ylethanone
CID 171992978
2-cyclopentyl-1-[4-[2-(4-methylpiperazin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95798538
N-(4-methoxyphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-carboxamide
CID 53057839
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 78835844

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-[1-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone (CID 158481774) is 2-[1-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-[1-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-[1-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone is COc1ccc(C(=O)Cc2cc(S(C)(=O)=O)cnc2N2CCC(CC(=O)N3CCCN(C)CC3)CC2)cc1.
What is the InChIKey of 2-[1-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is WTWVSWFAZFJQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O5S/c1-30-11-4-12-31(16-15-30)27(34)17-21-9-13-32(14-10-21)28-23(18-25(20-29-28)38(3,35)36)19-26(33)22-5-7-24(37-2)8-6-22/h5-8,18,20-21H,4,9-17,19H2,1-3H3.
What are the key properties of 2-[1-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
2-[1-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 542.70 g/mol, XLogP of 2.69, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 158481774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).