[3-(2-aminoethoxy)phenyl]-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methanone

C21H26N2O2S — CID 119059044

IUPAC[3-(2-aminoethoxy)phenyl]-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methanone
SMILESCc1ccc(SC2CCN(C(=O)c3cccc(OCCN)c3)CC2)cc1
InChIInChI=1S/C21H26N2O2S/c1-16-5-7-19(8-6-16)26-20-9-12-23(13-10-20)21(24)17-3-2-4-18(15-17)25-14-11-22/h2-8,15,20H,9-14,22H2,1H3
InChIKeySIEBOBCVPDYZGV-UHFFFAOYSA-N
MW370.52 g/mol
LogP3.73
Rot. Bonds6

About [3-(2-aminoethoxy)phenyl]-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methanone

[3-(2-aminoethoxy)phenyl]-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methanone (PubChem CID 119059044) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is [3-(2-aminoethoxy)phenyl]-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(2-aminoethoxy)phenyl]-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methanone
PubChem CID119059044
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name[3-(2-aminoethoxy)phenyl]-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methanone
SMILESCc1ccc(SC2CCN(C(=O)c3cccc(OCCN)c3)CC2)cc1
InChIInChI=1S/C21H26N2O2S/c1-16-5-7-19(8-6-16)26-20-9-12-23(13-10-20)21(24)17-3-2-4-18(15-17)25-14-11-22/h2-8,15,20H,9-14,22H2,1H3
InChIKeySIEBOBCVPDYZGV-UHFFFAOYSA-N
XLogP3.73
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(2-aminoethoxy)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 28761599
[4-(3-aminopropoxy)piperidin-1-yl]-[3-[(3-methylphenyl)methoxy]phenyl]methanone
CID 119664072
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 110495905
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 114802085
[(3R)-3-aminopyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 81469149
[4-[3-(2-phenoxyethoxy)benzoyl]piperazin-1-yl]-[3-(2-phenoxyethoxy)phenyl]methanone
CID 4955546
[3-(2-aminoethoxy)phenyl]-[(3R)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methanone
CID 126428666
[3-(2-aminoethoxy)phenyl]-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 110156835
[4-(1-aminoethyl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
CID 119518490
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone
CID 119484172
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(3-ethoxyphenyl)methanone
CID 4958094
[3-(2-aminoethoxy)phenyl]-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 118777000

Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethoxy)phenyl]-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methanone?
The IUPAC name of [3-(2-aminoethoxy)phenyl]-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methanone (CID 119059044) is [3-(2-aminoethoxy)phenyl]-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methanone.
What is the SMILES notation for [3-(2-aminoethoxy)phenyl]-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methanone?
The canonical SMILES for [3-(2-aminoethoxy)phenyl]-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methanone is Cc1ccc(SC2CCN(C(=O)c3cccc(OCCN)c3)CC2)cc1.
What is the InChIKey of [3-(2-aminoethoxy)phenyl]-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methanone?
The InChIKey is SIEBOBCVPDYZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-16-5-7-19(8-6-16)26-20-9-12-23(13-10-20)21(24)17-3-2-4-18(15-17)25-14-11-22/h2-8,15,20H,9-14,22H2,1H3.
What are the key properties of [3-(2-aminoethoxy)phenyl]-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methanone?
[3-(2-aminoethoxy)phenyl]-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methanone has a molecular weight of 370.52 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethoxy)phenyl]-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methanone is sourced from PubChem (CID 119059044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).