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

C26H38Cl2N2O2S — CID 67694658

IUPAC(2S)-1-(azepan-1-yl)-4-[4-(3-methoxythiophen-2-yl)piperidin-1-yl]-2-phenylbutan-1-one;dihydrochloride
SMILESCOc1ccsc1C1CCN(CC[C@H](C(=O)N2CCCCCC2)c2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C26H36N2O2S.2ClH/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;2*1H/t23-;;/m0../s1
InChIKeyCEFRWMXYWASIDA-IFUPQEAVSA-N
MW513.58 g/mol
LogP6.36
Rot. Bonds7

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

(2S)-1-(azepan-1-yl)-4-[4-(3-methoxythiophen-2-yl)piperidin-1-yl]-2-phenylbutan-1-one;dihydrochloride (PubChem CID 67694658) has the molecular formula C26H38Cl2N2O2S and a molecular weight of 513.58 g/mol. Its IUPAC name is (2S)-1-(azepan-1-yl)-4-[4-(3-methoxythiophen-2-yl)piperidin-1-yl]-2-phenylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-1-(azepan-1-yl)-4-[4-(3-methoxythiophen-2-yl)piperidin-1-yl]-2-phenylbutan-1-one;dihydrochloride
PubChem CID67694658
Molecular FormulaC26H38Cl2N2O2S
Molecular Weight513.58 g/mol
Exact Mass512.20
IUPAC Name(2S)-1-(azepan-1-yl)-4-[4-(3-methoxythiophen-2-yl)piperidin-1-yl]-2-phenylbutan-1-one;dihydrochloride
SMILESCOc1ccsc1C1CCN(CC[C@H](C(=O)N2CCCCCC2)c2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C26H36N2O2S.2ClH/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;2*1H/t23-;;/m0../s1
InChIKeyCEFRWMXYWASIDA-IFUPQEAVSA-N
XLogP6.36
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.58
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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;dihydrochloride?
The IUPAC name of (2S)-1-(azepan-1-yl)-4-[4-(3-methoxythiophen-2-yl)piperidin-1-yl]-2-phenylbutan-1-one;dihydrochloride (CID 67694658) is (2S)-1-(azepan-1-yl)-4-[4-(3-methoxythiophen-2-yl)piperidin-1-yl]-2-phenylbutan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-1-(azepan-1-yl)-4-[4-(3-methoxythiophen-2-yl)piperidin-1-yl]-2-phenylbutan-1-one;dihydrochloride?
The canonical SMILES for (2S)-1-(azepan-1-yl)-4-[4-(3-methoxythiophen-2-yl)piperidin-1-yl]-2-phenylbutan-1-one;dihydrochloride is COc1ccsc1C1CCN(CC[C@H](C(=O)N2CCCCCC2)c2ccccc2)CC1.Cl.Cl.
What is the InChIKey of (2S)-1-(azepan-1-yl)-4-[4-(3-methoxythiophen-2-yl)piperidin-1-yl]-2-phenylbutan-1-one;dihydrochloride?
The InChIKey is CEFRWMXYWASIDA-IFUPQEAVSA-N. The full InChI is InChI=1S/C26H36N2O2S.2ClH/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;2*1H/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;dihydrochloride?
(2S)-1-(azepan-1-yl)-4-[4-(3-methoxythiophen-2-yl)piperidin-1-yl]-2-phenylbutan-1-one;dihydrochloride has a molecular weight of 513.58 g/mol, XLogP of 6.36, 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;dihydrochloride is sourced from PubChem (CID 67694658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).