[3-chloro-4-[(1Z,5Z)-3,4-dimethylidene-6-(methylideneamino)-1-methylsulfanyl-6-(oxolan-2-yl)hexa-1,5-dienyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone

C26H31ClN2O3S — CID 156741561

IUPAC[3-chloro-4-[(1Z,5Z)-3,4-dimethylidene-6-(methylideneamino)-1-methylsulfanyl-6-(oxolan-2-yl)hexa-1,5-dienyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESC=N/C(=C\C(=C)C(=C)/C=C(\SC)c1ccc(C(=O)N2CCC(O)CC2)cc1Cl)C1CCCO1
InChIInChI=1S/C26H31ClN2O3S/c1-17(14-23(28-3)24-6-5-13-32-24)18(2)15-25(33-4)21-8-7-19(16-22(21)27)26(31)29-11-9-20(30)10-12-29/h7-8,14-16,20,24,30H,1-3,5-6,9-13H2,4H3/b23-14-,25-15-
InChIKeyMTPHVLKJSIDSMI-REWGPEIWSA-N
MW487.07 g/mol
LogP5.52
Rot. Bonds8

About [3-chloro-4-[(1Z,5Z)-3,4-dimethylidene-6-(methylideneamino)-1-methylsulfanyl-6-(oxolan-2-yl)hexa-1,5-dienyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone

[3-chloro-4-[(1Z,5Z)-3,4-dimethylidene-6-(methylideneamino)-1-methylsulfanyl-6-(oxolan-2-yl)hexa-1,5-dienyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 156741561) has the molecular formula C26H31ClN2O3S and a molecular weight of 487.07 g/mol. Its IUPAC name is [3-chloro-4-[(1Z,5Z)-3,4-dimethylidene-6-(methylideneamino)-1-methylsulfanyl-6-(oxolan-2-yl)hexa-1,5-dienyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-chloro-4-[(1Z,5Z)-3,4-dimethylidene-6-(methylideneamino)-1-methylsulfanyl-6-(oxolan-2-yl)hexa-1,5-dienyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
PubChem CID156741561
Molecular FormulaC26H31ClN2O3S
Molecular Weight487.07 g/mol
Exact Mass486.17
IUPAC Name[3-chloro-4-[(1Z,5Z)-3,4-dimethylidene-6-(methylideneamino)-1-methylsulfanyl-6-(oxolan-2-yl)hexa-1,5-dienyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESC=N/C(=C\C(=C)C(=C)/C=C(\SC)c1ccc(C(=O)N2CCC(O)CC2)cc1Cl)C1CCCO1
InChIInChI=1S/C26H31ClN2O3S/c1-17(14-23(28-3)24-6-5-13-32-24)18(2)15-25(33-4)21-8-7-19(16-22(21)27)26(31)29-11-9-20(30)10-12-29/h7-8,14-16,20,24,30H,1-3,5-6,9-13H2,4H3/b23-14-,25-15-
InChIKeyMTPHVLKJSIDSMI-REWGPEIWSA-N
XLogP5.52
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.07
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [3-chloro-4-[(1Z,5Z)-3,4-dimethylidene-6-(methylideneamino)-1-methylsulfanyl-6-(oxolan-2-yl)hexa-1,5-dienyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone with MolForge

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Related Compounds

[3-chloro-4-[4-[(3Z)-5-(1-fluorocyclobutyl)-4-(methylideneamino)penta-1,3-dien-2-yl]thiophen-2-yl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 156741574
(3,4-dichlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261191
[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51162607
3,4-dihydro-2H-chromen-6-yl-(4-hydroxypiperidin-1-yl)methanone
CID 82485167
(3-chloro-4-hydroxyphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62918769
1-benzofuran-5-yl-(4-hydroxypiperidin-1-yl)methanone
CID 141096620
(4-chloro-2,5-difluorophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 82772050
(4-amino-3-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 107209802
(2-chloro-4-fluorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916558
(4-bromo-3-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 81002096
1,3-dihydro-2-benzofuran-5-yl-(4-hydroxypiperidin-1-yl)methanone
CID 62112159
(3-amino-4-methylphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 16789345

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[(1Z,5Z)-3,4-dimethylidene-6-(methylideneamino)-1-methylsulfanyl-6-(oxolan-2-yl)hexa-1,5-dienyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [3-chloro-4-[(1Z,5Z)-3,4-dimethylidene-6-(methylideneamino)-1-methylsulfanyl-6-(oxolan-2-yl)hexa-1,5-dienyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone (CID 156741561) is [3-chloro-4-[(1Z,5Z)-3,4-dimethylidene-6-(methylideneamino)-1-methylsulfanyl-6-(oxolan-2-yl)hexa-1,5-dienyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [3-chloro-4-[(1Z,5Z)-3,4-dimethylidene-6-(methylideneamino)-1-methylsulfanyl-6-(oxolan-2-yl)hexa-1,5-dienyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [3-chloro-4-[(1Z,5Z)-3,4-dimethylidene-6-(methylideneamino)-1-methylsulfanyl-6-(oxolan-2-yl)hexa-1,5-dienyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone is C=N/C(=C\C(=C)C(=C)/C=C(\SC)c1ccc(C(=O)N2CCC(O)CC2)cc1Cl)C1CCCO1.
What is the InChIKey of [3-chloro-4-[(1Z,5Z)-3,4-dimethylidene-6-(methylideneamino)-1-methylsulfanyl-6-(oxolan-2-yl)hexa-1,5-dienyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is MTPHVLKJSIDSMI-REWGPEIWSA-N. The full InChI is InChI=1S/C26H31ClN2O3S/c1-17(14-23(28-3)24-6-5-13-32-24)18(2)15-25(33-4)21-8-7-19(16-22(21)27)26(31)29-11-9-20(30)10-12-29/h7-8,14-16,20,24,30H,1-3,5-6,9-13H2,4H3/b23-14-,25-15-.
What are the key properties of [3-chloro-4-[(1Z,5Z)-3,4-dimethylidene-6-(methylideneamino)-1-methylsulfanyl-6-(oxolan-2-yl)hexa-1,5-dienyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
[3-chloro-4-[(1Z,5Z)-3,4-dimethylidene-6-(methylideneamino)-1-methylsulfanyl-6-(oxolan-2-yl)hexa-1,5-dienyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 487.07 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[(1Z,5Z)-3,4-dimethylidene-6-(methylideneamino)-1-methylsulfanyl-6-(oxolan-2-yl)hexa-1,5-dienyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 156741561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).