[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(4-methylsulfanylphenyl)furan-2-yl]methanone

C28H32ClN3O3S — CID 142747299

IUPAC[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(4-methylsulfanylphenyl)furan-2-yl]methanone
SMILESCSc1ccc(-c2ccc(C(=O)N3CCN(Cc4ccc(OC5CCNCC5)c(Cl)c4)CC3)o2)cc1
InChIInChI=1S/C28H32ClN3O3S/c1-36-23-5-3-21(4-6-23)25-8-9-27(35-25)28(33)32-16-14-31(15-17-32)19-20-2-7-26(24(29)18-20)34-22-10-12-30-13-11-22/h2-9,18,22,30H,10-17,19H2,1H3
InChIKeyOLFALMKFTLLQNU-UHFFFAOYSA-N
MW526.10 g/mol
LogP5.41
Rot. Bonds7

About [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(4-methylsulfanylphenyl)furan-2-yl]methanone

[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(4-methylsulfanylphenyl)furan-2-yl]methanone (PubChem CID 142747299) has the molecular formula C28H32ClN3O3S and a molecular weight of 526.10 g/mol. Its IUPAC name is [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(4-methylsulfanylphenyl)furan-2-yl]methanone.

Molecular Properties

Compound Name[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(4-methylsulfanylphenyl)furan-2-yl]methanone
PubChem CID142747299
Molecular FormulaC28H32ClN3O3S
Molecular Weight526.10 g/mol
Exact Mass525.19
IUPAC Name[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(4-methylsulfanylphenyl)furan-2-yl]methanone
SMILESCSc1ccc(-c2ccc(C(=O)N3CCN(Cc4ccc(OC5CCNCC5)c(Cl)c4)CC3)o2)cc1
InChIInChI=1S/C28H32ClN3O3S/c1-36-23-5-3-21(4-6-23)25-8-9-27(35-25)28(33)32-16-14-31(15-17-32)19-20-2-7-26(24(29)18-20)34-22-10-12-30-13-11-22/h2-9,18,22,30H,10-17,19H2,1H3
InChIKeyOLFALMKFTLLQNU-UHFFFAOYSA-N
XLogP5.41
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.10
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(4-methylsulfanylphenyl)furan-2-yl]methanone?
The IUPAC name of [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(4-methylsulfanylphenyl)furan-2-yl]methanone (CID 142747299) is [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(4-methylsulfanylphenyl)furan-2-yl]methanone.
What is the SMILES notation for [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(4-methylsulfanylphenyl)furan-2-yl]methanone?
The canonical SMILES for [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(4-methylsulfanylphenyl)furan-2-yl]methanone is CSc1ccc(-c2ccc(C(=O)N3CCN(Cc4ccc(OC5CCNCC5)c(Cl)c4)CC3)o2)cc1.
What is the InChIKey of [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(4-methylsulfanylphenyl)furan-2-yl]methanone?
The InChIKey is OLFALMKFTLLQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O3S/c1-36-23-5-3-21(4-6-23)25-8-9-27(35-25)28(33)32-16-14-31(15-17-32)19-20-2-7-26(24(29)18-20)34-22-10-12-30-13-11-22/h2-9,18,22,30H,10-17,19H2,1H3.
What are the key properties of [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(4-methylsulfanylphenyl)furan-2-yl]methanone?
[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(4-methylsulfanylphenyl)furan-2-yl]methanone has a molecular weight of 526.10 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(4-methylsulfanylphenyl)furan-2-yl]methanone is sourced from PubChem (CID 142747299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).