(2S)-1-(azepan-1-yl)-4-[4-(3-methoxythiophen-2-yl)piperidin-1-yl]-2-phenylbutan-1-one

C26H36N2O2S — CID 57118187

IUPAC(2S)-1-(azepan-1-yl)-4-[4-(3-methoxythiophen-2-yl)piperidin-1-yl]-2-phenylbutan-1-one
SMILESCOc1ccsc1C1CCN(CC[C@H](C(=O)N2CCCCCC2)c2ccccc2)CC1
InChIInChI=1S/C26H36N2O2S/c1-30-24-14-20-31-25(24)22-11-17-27(18-12-22)19-13-23(21-9-5-4-6-10-21)26(29)28-15-7-2-3-8-16-28/h4-6,9-10,14,20,22-23H,2-3,7-8,11-13,15-19H2,1H3/t23-/m0/s1
InChIKeySLADCMRDALIITQ-QHCPKHFHSA-N
MW440.65 g/mol
LogP5.51
Rot. Bonds7

About (2S)-1-(azepan-1-yl)-4-[4-(3-methoxythiophen-2-yl)piperidin-1-yl]-2-phenylbutan-1-one

(2S)-1-(azepan-1-yl)-4-[4-(3-methoxythiophen-2-yl)piperidin-1-yl]-2-phenylbutan-1-one (PubChem CID 57118187) has the molecular formula C26H36N2O2S and a molecular weight of 440.65 g/mol. Its IUPAC name is (2S)-1-(azepan-1-yl)-4-[4-(3-methoxythiophen-2-yl)piperidin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-(azepan-1-yl)-4-[4-(3-methoxythiophen-2-yl)piperidin-1-yl]-2-phenylbutan-1-one
PubChem CID57118187
Molecular FormulaC26H36N2O2S
Molecular Weight440.65 g/mol
Exact Mass440.25
IUPAC Name(2S)-1-(azepan-1-yl)-4-[4-(3-methoxythiophen-2-yl)piperidin-1-yl]-2-phenylbutan-1-one
SMILESCOc1ccsc1C1CCN(CC[C@H](C(=O)N2CCCCCC2)c2ccccc2)CC1
InChIInChI=1S/C26H36N2O2S/c1-30-24-14-20-31-25(24)22-11-17-27(18-12-22)19-13-23(21-9-5-4-6-10-21)26(29)28-15-7-2-3-8-16-28/h4-6,9-10,14,20,22-23H,2-3,7-8,11-13,15-19H2,1H3/t23-/m0/s1
InChIKeySLADCMRDALIITQ-QHCPKHFHSA-N
XLogP5.51
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.65
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(azepan-1-yl)-4-[4-(3-methoxythiophen-2-yl)piperidin-1-yl]-2-phenylbutan-1-one;dihydrochloride
CID 67694658
1-(azocan-1-yl)-2-phenylpentan-1-one
CID 55354834
4-[(4aR,9aS)-9-methyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]-1-(azepan-1-yl)-2-phenylbutan-1-one
CID 22857192
1-(azepan-1-yl)-4-(9-methyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl)-2-phenylbutan-1-one
CID 22401186
1-cycloheptyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 15524030
3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 18956031
3-[4-(2-methoxyphenyl)piperidin-1-yl]-2-phenylpropanoic acid
CID 56993017
(2R)-1-(8-azabicyclo[3.2.1]octan-8-yl)-4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 22870578
(3R)-1-(2-phenylbutanoyl)piperidine-3-carboxylic acid
CID 81119213
1-cyclohexyl-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one;dihydrochloride
CID 22244113
1-(2-phenylpentanoyl)piperidine-4-carboxylic acid
CID 75416877
2-[(4-bromophenyl)methyl]-8-(4-oxo-3-phenyl-4-piperidin-1-ylbutyl)-2,8-diazaspiro[4.5]decan-1-one
CID 59999216

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(azepan-1-yl)-4-[4-(3-methoxythiophen-2-yl)piperidin-1-yl]-2-phenylbutan-1-one?
The IUPAC name of (2S)-1-(azepan-1-yl)-4-[4-(3-methoxythiophen-2-yl)piperidin-1-yl]-2-phenylbutan-1-one (CID 57118187) is (2S)-1-(azepan-1-yl)-4-[4-(3-methoxythiophen-2-yl)piperidin-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for (2S)-1-(azepan-1-yl)-4-[4-(3-methoxythiophen-2-yl)piperidin-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for (2S)-1-(azepan-1-yl)-4-[4-(3-methoxythiophen-2-yl)piperidin-1-yl]-2-phenylbutan-1-one is COc1ccsc1C1CCN(CC[C@H](C(=O)N2CCCCCC2)c2ccccc2)CC1.
What is the InChIKey of (2S)-1-(azepan-1-yl)-4-[4-(3-methoxythiophen-2-yl)piperidin-1-yl]-2-phenylbutan-1-one?
The InChIKey is SLADCMRDALIITQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H36N2O2S/c1-30-24-14-20-31-25(24)22-11-17-27(18-12-22)19-13-23(21-9-5-4-6-10-21)26(29)28-15-7-2-3-8-16-28/h4-6,9-10,14,20,22-23H,2-3,7-8,11-13,15-19H2,1H3/t23-/m0/s1.
What are the key properties of (2S)-1-(azepan-1-yl)-4-[4-(3-methoxythiophen-2-yl)piperidin-1-yl]-2-phenylbutan-1-one?
(2S)-1-(azepan-1-yl)-4-[4-(3-methoxythiophen-2-yl)piperidin-1-yl]-2-phenylbutan-1-one has a molecular weight of 440.65 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(azepan-1-yl)-4-[4-(3-methoxythiophen-2-yl)piperidin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 57118187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).