1-[(E,3Z)-6-chloro-4-methylidene-1-piperazin-1-yl-3-(prop-2-enylsulfanylmethylidene)oct-5-en-2-yl]cyclohexan-1-ol

C23H37ClN2OS — CID 143036735

IUPAC1-[(E,3Z)-6-chloro-4-methylidene-1-piperazin-1-yl-3-(prop-2-enylsulfanylmethylidene)oct-5-en-2-yl]cyclohexan-1-ol
SMILESC=CCS/C=C(\C(=C)/C=C(/Cl)CC)C(CN1CCNCC1)C1(O)CCCCC1
InChIInChI=1S/C23H37ClN2OS/c1-4-15-28-18-21(19(3)16-20(24)5-2)22(17-26-13-11-25-12-14-26)23(27)9-7-6-8-10-23/h4,16,18,22,25,27H,1,3,5-15,17H2,2H3/b20-16+,21-18+
InChIKeyKOOHNRYYLWGCIQ-OBPCBVSQSA-N
MW425.08 g/mol
LogP5.09
Rot. Bonds10

About 1-[(E,3Z)-6-chloro-4-methylidene-1-piperazin-1-yl-3-(prop-2-enylsulfanylmethylidene)oct-5-en-2-yl]cyclohexan-1-ol

1-[(E,3Z)-6-chloro-4-methylidene-1-piperazin-1-yl-3-(prop-2-enylsulfanylmethylidene)oct-5-en-2-yl]cyclohexan-1-ol (PubChem CID 143036735) has the molecular formula C23H37ClN2OS and a molecular weight of 425.08 g/mol. Its IUPAC name is 1-[(E,3Z)-6-chloro-4-methylidene-1-piperazin-1-yl-3-(prop-2-enylsulfanylmethylidene)oct-5-en-2-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[(E,3Z)-6-chloro-4-methylidene-1-piperazin-1-yl-3-(prop-2-enylsulfanylmethylidene)oct-5-en-2-yl]cyclohexan-1-ol
PubChem CID143036735
Molecular FormulaC23H37ClN2OS
Molecular Weight425.08 g/mol
Exact Mass424.23
IUPAC Name1-[(E,3Z)-6-chloro-4-methylidene-1-piperazin-1-yl-3-(prop-2-enylsulfanylmethylidene)oct-5-en-2-yl]cyclohexan-1-ol
SMILESC=CCS/C=C(\C(=C)/C=C(/Cl)CC)C(CN1CCNCC1)C1(O)CCCCC1
InChIInChI=1S/C23H37ClN2OS/c1-4-15-28-18-21(19(3)16-20(24)5-2)22(17-26-13-11-25-12-14-26)23(27)9-7-6-8-10-23/h4,16,18,22,25,27H,1,3,5-15,17H2,2H3/b20-16+,21-18+
InChIKeyKOOHNRYYLWGCIQ-OBPCBVSQSA-N
XLogP5.09
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.08
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2-Chloro-2,3-dihydrothiophen-5-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol
CID 89153264
1-[1-(6-methyl-2H-thiopyran-5-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol
CID 143037008
1-[1-(6-Ethenylcyclohepta-1,3,6-trien-1-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol
CID 143037017
1-[1-(3-Chlorocyclohexa-2,4-dien-1-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol
CID 163459898

Frequently Asked Questions

What is the IUPAC name of 1-[(E,3Z)-6-chloro-4-methylidene-1-piperazin-1-yl-3-(prop-2-enylsulfanylmethylidene)oct-5-en-2-yl]cyclohexan-1-ol?
The IUPAC name of 1-[(E,3Z)-6-chloro-4-methylidene-1-piperazin-1-yl-3-(prop-2-enylsulfanylmethylidene)oct-5-en-2-yl]cyclohexan-1-ol (CID 143036735) is 1-[(E,3Z)-6-chloro-4-methylidene-1-piperazin-1-yl-3-(prop-2-enylsulfanylmethylidene)oct-5-en-2-yl]cyclohexan-1-ol.
What is the SMILES notation for 1-[(E,3Z)-6-chloro-4-methylidene-1-piperazin-1-yl-3-(prop-2-enylsulfanylmethylidene)oct-5-en-2-yl]cyclohexan-1-ol?
The canonical SMILES for 1-[(E,3Z)-6-chloro-4-methylidene-1-piperazin-1-yl-3-(prop-2-enylsulfanylmethylidene)oct-5-en-2-yl]cyclohexan-1-ol is C=CCS/C=C(\C(=C)/C=C(/Cl)CC)C(CN1CCNCC1)C1(O)CCCCC1.
What is the InChIKey of 1-[(E,3Z)-6-chloro-4-methylidene-1-piperazin-1-yl-3-(prop-2-enylsulfanylmethylidene)oct-5-en-2-yl]cyclohexan-1-ol?
The InChIKey is KOOHNRYYLWGCIQ-OBPCBVSQSA-N. The full InChI is InChI=1S/C23H37ClN2OS/c1-4-15-28-18-21(19(3)16-20(24)5-2)22(17-26-13-11-25-12-14-26)23(27)9-7-6-8-10-23/h4,16,18,22,25,27H,1,3,5-15,17H2,2H3/b20-16+,21-18+.
What are the key properties of 1-[(E,3Z)-6-chloro-4-methylidene-1-piperazin-1-yl-3-(prop-2-enylsulfanylmethylidene)oct-5-en-2-yl]cyclohexan-1-ol?
1-[(E,3Z)-6-chloro-4-methylidene-1-piperazin-1-yl-3-(prop-2-enylsulfanylmethylidene)oct-5-en-2-yl]cyclohexan-1-ol has a molecular weight of 425.08 g/mol, XLogP of 5.09, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E,3Z)-6-chloro-4-methylidene-1-piperazin-1-yl-3-(prop-2-enylsulfanylmethylidene)oct-5-en-2-yl]cyclohexan-1-ol is sourced from PubChem (CID 143036735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).