(5-chloro-4-methoxythiophen-3-yl)-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]methanone

C25H30ClN3O3S — CID 3540469

IUPAC(5-chloro-4-methoxythiophen-3-yl)-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]methanone
SMILESCOc1c(C(=O)N2CCC(c3nccn3CCCCOCc3ccccc3)CC2)csc1Cl
InChIInChI=1S/C25H30ClN3O3S/c1-31-22-21(18-33-23(22)26)25(30)29-13-9-20(10-14-29)24-27-11-15-28(24)12-5-6-16-32-17-19-7-3-2-4-8-19/h2-4,7-8,11,15,18,20H,5-6,9-10,12-14,16-17H2,1H3
InChIKeyKXODZSGYODPSCS-UHFFFAOYSA-N
MW488.05 g/mol
LogP5.62
Rot. Bonds10

About (5-chloro-4-methoxythiophen-3-yl)-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]methanone

(5-chloro-4-methoxythiophen-3-yl)-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]methanone (PubChem CID 3540469) has the molecular formula C25H30ClN3O3S and a molecular weight of 488.05 g/mol. Its IUPAC name is (5-chloro-4-methoxythiophen-3-yl)-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-4-methoxythiophen-3-yl)-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]methanone
PubChem CID3540469
Molecular FormulaC25H30ClN3O3S
Molecular Weight488.05 g/mol
Exact Mass487.17
IUPAC Name(5-chloro-4-methoxythiophen-3-yl)-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]methanone
SMILESCOc1c(C(=O)N2CCC(c3nccn3CCCCOCc3ccccc3)CC2)csc1Cl
InChIInChI=1S/C25H30ClN3O3S/c1-31-22-21(18-33-23(22)26)25(30)29-13-9-20(10-14-29)24-27-11-15-28(24)12-5-6-16-32-17-19-7-3-2-4-8-19/h2-4,7-8,11,15,18,20H,5-6,9-10,12-14,16-17H2,1H3
InChIKeyKXODZSGYODPSCS-UHFFFAOYSA-N
XLogP5.62
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.05
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(5-chloro-4-methoxythiophen-3-yl)methanone
CID 3776186
3-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidine-1-carbonyl]-2,3-dihydroinden-1-one
CID 5006046
[4-(1-butylimidazol-2-yl)piperidin-1-yl]-(2-methylphenyl)methanone
CID 72882305
[4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone
CID 72932343
(E)-3-(5-nitrofuran-2-yl)-1-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 6116328
3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 3252029
[4-(1-benzylimidazol-2-yl)piperidin-1-yl]-(1-cyclopropylpyrrol-2-yl)methanone
CID 72900369
[4-(1-benzylimidazol-2-yl)piperidin-1-yl]-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanone
CID 97275791
[4-[4-[1-[2-(2-ethoxyethoxy)ethyl]imidazol-2-yl]piperidine-1-carbonyl]phenyl]-phenylmethanone
CID 3867153
5-chloro-3-[4-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl]-1H-pyridin-2-one
CID 72856586
[4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]-(1-methylindol-2-yl)methanone
CID 3867068
[4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone
CID 72847014

Frequently Asked Questions

What is the IUPAC name of (5-chloro-4-methoxythiophen-3-yl)-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]methanone?
The IUPAC name of (5-chloro-4-methoxythiophen-3-yl)-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]methanone (CID 3540469) is (5-chloro-4-methoxythiophen-3-yl)-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-4-methoxythiophen-3-yl)-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for (5-chloro-4-methoxythiophen-3-yl)-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]methanone is COc1c(C(=O)N2CCC(c3nccn3CCCCOCc3ccccc3)CC2)csc1Cl.
What is the InChIKey of (5-chloro-4-methoxythiophen-3-yl)-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]methanone?
The InChIKey is KXODZSGYODPSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O3S/c1-31-22-21(18-33-23(22)26)25(30)29-13-9-20(10-14-29)24-27-11-15-28(24)12-5-6-16-32-17-19-7-3-2-4-8-19/h2-4,7-8,11,15,18,20H,5-6,9-10,12-14,16-17H2,1H3.
What are the key properties of (5-chloro-4-methoxythiophen-3-yl)-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]methanone?
(5-chloro-4-methoxythiophen-3-yl)-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 488.05 g/mol, XLogP of 5.62, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-4-methoxythiophen-3-yl)-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 3540469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).