(3E,5E)-1-(benzenecarbonothioyl)-3,5-bis[(3-methoxy-4-propoxyphenyl)methylidene]piperidin-4-one

C34H37NO5S — CID 155530851

IUPAC(3E,5E)-1-(benzenecarbonothioyl)-3,5-bis[(3-methoxy-4-propoxyphenyl)methylidene]piperidin-4-one
SMILESCCCOc1ccc(/C=C2\CN(C(=S)c3ccccc3)C/C(=C\c3ccc(OCCC)c(OC)c3)C2=O)cc1OC
InChIInChI=1S/C34H37NO5S/c1-5-16-39-29-14-12-24(20-31(29)37-3)18-27-22-35(34(41)26-10-8-7-9-11-26)23-28(33(27)36)19-25-13-15-30(40-17-6-2)32(21-25)38-4/h7-15,18-21H,5-6,16-17,22-23H2,1-4H3/b27-18+,28-19+
InChIKeyQBQAJQGTUDNSFA-UKOHILRMSA-N
MW571.74 g/mol
LogP7.01
Rot. Bonds11

About (3E,5E)-1-(benzenecarbonothioyl)-3,5-bis[(3-methoxy-4-propoxyphenyl)methylidene]piperidin-4-one

(3E,5E)-1-(benzenecarbonothioyl)-3,5-bis[(3-methoxy-4-propoxyphenyl)methylidene]piperidin-4-one (PubChem CID 155530851) has the molecular formula C34H37NO5S and a molecular weight of 571.74 g/mol. Its IUPAC name is (3E,5E)-1-(benzenecarbonothioyl)-3,5-bis[(3-methoxy-4-propoxyphenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-(benzenecarbonothioyl)-3,5-bis[(3-methoxy-4-propoxyphenyl)methylidene]piperidin-4-one
PubChem CID155530851
Molecular FormulaC34H37NO5S
Molecular Weight571.74 g/mol
Exact Mass571.24
IUPAC Name(3E,5E)-1-(benzenecarbonothioyl)-3,5-bis[(3-methoxy-4-propoxyphenyl)methylidene]piperidin-4-one
SMILESCCCOc1ccc(/C=C2\CN(C(=S)c3ccccc3)C/C(=C\c3ccc(OCCC)c(OC)c3)C2=O)cc1OC
InChIInChI=1S/C34H37NO5S/c1-5-16-39-29-14-12-24(20-31(29)37-3)18-27-22-35(34(41)26-10-8-7-9-11-26)23-28(33(27)36)19-25-13-15-30(40-17-6-2)32(21-25)38-4/h7-15,18-21H,5-6,16-17,22-23H2,1-4H3/b27-18+,28-19+
InChIKeyQBQAJQGTUDNSFA-UKOHILRMSA-N
XLogP7.01
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.74
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2E,6E)-2,6-bis[(3-methoxy-4-propoxyphenyl)methylidene]-4-methylcyclohexan-1-one
CID 19616429
3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-phenylpiperidin-4-one
CID 155654046
(2Z,5E)-2,5-bis[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylidene]cyclopentan-1-one
CID 19577762
(3Z,5Z)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-ethylpiperidin-4-one
CID 92899824
(3E,5E)-3-[(3,4-dimethoxyphenyl)methylidene]-5-[[4-(hydroxymethyl)-3-methoxyphenyl]methylidene]-1-phenylpiperidin-4-one
CID 155654057
(3E,5E)-3,5-bis[(3-bromo-4-methoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 46505742
4-(2,2-dibromoethenyl)-2-methoxy-1-propoxybenzene
CID 22970780
(3E,5E)-3,5-bis[[3-bromo-4-(methoxymethoxy)phenyl]methylidene]-1-phenacylpiperidin-4-one
CID 53364005
(3E)-3-[(3-methoxy-4-pentoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 110537750
(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135841224
ethyl 3-[(3Z,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxopiperidin-1-yl]propanoate
CID 51134282
(3E)-3-[(3-methoxy-4-nonoxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 110532361

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-(benzenecarbonothioyl)-3,5-bis[(3-methoxy-4-propoxyphenyl)methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-1-(benzenecarbonothioyl)-3,5-bis[(3-methoxy-4-propoxyphenyl)methylidene]piperidin-4-one (CID 155530851) is (3E,5E)-1-(benzenecarbonothioyl)-3,5-bis[(3-methoxy-4-propoxyphenyl)methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-(benzenecarbonothioyl)-3,5-bis[(3-methoxy-4-propoxyphenyl)methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-1-(benzenecarbonothioyl)-3,5-bis[(3-methoxy-4-propoxyphenyl)methylidene]piperidin-4-one is CCCOc1ccc(/C=C2\CN(C(=S)c3ccccc3)C/C(=C\c3ccc(OCCC)c(OC)c3)C2=O)cc1OC.
What is the InChIKey of (3E,5E)-1-(benzenecarbonothioyl)-3,5-bis[(3-methoxy-4-propoxyphenyl)methylidene]piperidin-4-one?
The InChIKey is QBQAJQGTUDNSFA-UKOHILRMSA-N. The full InChI is InChI=1S/C34H37NO5S/c1-5-16-39-29-14-12-24(20-31(29)37-3)18-27-22-35(34(41)26-10-8-7-9-11-26)23-28(33(27)36)19-25-13-15-30(40-17-6-2)32(21-25)38-4/h7-15,18-21H,5-6,16-17,22-23H2,1-4H3/b27-18+,28-19+.
What are the key properties of (3E,5E)-1-(benzenecarbonothioyl)-3,5-bis[(3-methoxy-4-propoxyphenyl)methylidene]piperidin-4-one?
(3E,5E)-1-(benzenecarbonothioyl)-3,5-bis[(3-methoxy-4-propoxyphenyl)methylidene]piperidin-4-one has a molecular weight of 571.74 g/mol, XLogP of 7.01, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-(benzenecarbonothioyl)-3,5-bis[(3-methoxy-4-propoxyphenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 155530851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).