(4-benzylpiperidin-1-yl)-[4-[(4-propan-2-ylphenoxy)methyl]thiophen-2-yl]methanone

C27H31NO2S — CID 19484538

IUPAC(4-benzylpiperidin-1-yl)-[4-[(4-propan-2-ylphenoxy)methyl]thiophen-2-yl]methanone
SMILESCC(C)c1ccc(OCc2csc(C(=O)N3CCC(Cc4ccccc4)CC3)c2)cc1
InChIInChI=1S/C27H31NO2S/c1-20(2)24-8-10-25(11-9-24)30-18-23-17-26(31-19-23)27(29)28-14-12-22(13-15-28)16-21-6-4-3-5-7-21/h3-11,17,19-20,22H,12-16,18H2,1-2H3
InChIKeyWXRMGVZXEDOKRY-UHFFFAOYSA-N
MW433.62 g/mol
LogP6.55
Rot. Bonds7

About (4-benzylpiperidin-1-yl)-[4-[(4-propan-2-ylphenoxy)methyl]thiophen-2-yl]methanone

(4-benzylpiperidin-1-yl)-[4-[(4-propan-2-ylphenoxy)methyl]thiophen-2-yl]methanone (PubChem CID 19484538) has the molecular formula C27H31NO2S and a molecular weight of 433.62 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[4-[(4-propan-2-ylphenoxy)methyl]thiophen-2-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[4-[(4-propan-2-ylphenoxy)methyl]thiophen-2-yl]methanone
PubChem CID19484538
Molecular FormulaC27H31NO2S
Molecular Weight433.62 g/mol
Exact Mass433.21
IUPAC Name(4-benzylpiperidin-1-yl)-[4-[(4-propan-2-ylphenoxy)methyl]thiophen-2-yl]methanone
SMILESCC(C)c1ccc(OCc2csc(C(=O)N3CCC(Cc4ccccc4)CC3)c2)cc1
InChIInChI=1S/C27H31NO2S/c1-20(2)24-8-10-25(11-9-24)30-18-23-17-26(31-19-23)27(29)28-14-12-22(13-15-28)16-21-6-4-3-5-7-21/h3-11,17,19-20,22H,12-16,18H2,1-2H3
InChIKeyWXRMGVZXEDOKRY-UHFFFAOYSA-N
XLogP6.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.62
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-benzylpiperazin-1-yl)-[4-(phenoxymethyl)thiophen-2-yl]methanone
CID 19490824
[4-[(4-methoxyphenoxy)methyl]thiophen-2-yl]-pyrrolidin-1-ylmethanone
CID 19499165
ethyl 1-[4-(naphthalen-2-yloxymethyl)thiophene-2-carbonyl]piperidine-4-carboxylate
CID 19498976
[4-(benzenesulfonyl)piperazin-1-yl]-[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]methanone
CID 19503455
(4-benzylpiperazin-1-yl)-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone
CID 19471815
furan-2-yl-[4-[4-(naphthalen-2-yloxymethyl)thiophene-2-carbonyl]piperazin-1-yl]methanone
CID 19498934
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[4-(phenoxymethyl)thiophen-2-yl]methanone
CID 19490964
(4-benzylpiperazin-1-yl)-[4-[(4-nitrophenoxy)methyl]thiophen-2-yl]methanone
CID 19497037
(4-benzylpiperazin-1-yl)-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19491068
[4-[4-[(4-fluorophenoxy)methyl]thiophene-2-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 19469589
[4-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19483395
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(4-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19493095

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[4-[(4-propan-2-ylphenoxy)methyl]thiophen-2-yl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[4-[(4-propan-2-ylphenoxy)methyl]thiophen-2-yl]methanone (CID 19484538) is (4-benzylpiperidin-1-yl)-[4-[(4-propan-2-ylphenoxy)methyl]thiophen-2-yl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[4-[(4-propan-2-ylphenoxy)methyl]thiophen-2-yl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[4-[(4-propan-2-ylphenoxy)methyl]thiophen-2-yl]methanone is CC(C)c1ccc(OCc2csc(C(=O)N3CCC(Cc4ccccc4)CC3)c2)cc1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[4-[(4-propan-2-ylphenoxy)methyl]thiophen-2-yl]methanone?
The InChIKey is WXRMGVZXEDOKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO2S/c1-20(2)24-8-10-25(11-9-24)30-18-23-17-26(31-19-23)27(29)28-14-12-22(13-15-28)16-21-6-4-3-5-7-21/h3-11,17,19-20,22H,12-16,18H2,1-2H3.
What are the key properties of (4-benzylpiperidin-1-yl)-[4-[(4-propan-2-ylphenoxy)methyl]thiophen-2-yl]methanone?
(4-benzylpiperidin-1-yl)-[4-[(4-propan-2-ylphenoxy)methyl]thiophen-2-yl]methanone has a molecular weight of 433.62 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[4-[(4-propan-2-ylphenoxy)methyl]thiophen-2-yl]methanone is sourced from PubChem (CID 19484538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).