(Z)-2,2-difluoro-5-[[[(2Z)-2-hydrazinylidene-2-[2-methyl-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]ethylidene]amino]methyl]-6-sulfanylhex-4-en-1-ol

C26H34F2N6OS — CID 164856942

IUPAC(Z)-2,2-difluoro-5-[[[(2Z)-2-hydrazinylidene-2-[2-methyl-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]ethylidene]amino]methyl]-6-sulfanylhex-4-en-1-ol
SMILESCc1cc(N2CCN(Cc3ccccn3)CC2)ccc1C(/C=N/C/C(=C/CC(F)(F)CO)CS)=N/N
InChIInChI=1S/C26H34F2N6OS/c1-20-14-23(34-12-10-33(11-13-34)17-22-4-2-3-9-31-22)5-6-24(20)25(32-29)16-30-15-21(18-36)7-8-26(27,28)19-35/h2-7,9,14,16,35-36H,8,10-13,15,17-19,29H2,1H3/b21-7-,30-16+,32-25+
InChIKeyZNHPECSWZHLXIV-NDSWLCKZSA-N
MW516.66 g/mol
LogP3.32
Rot. Bonds11

About (Z)-2,2-difluoro-5-[[[(2Z)-2-hydrazinylidene-2-[2-methyl-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]ethylidene]amino]methyl]-6-sulfanylhex-4-en-1-ol

(Z)-2,2-difluoro-5-[[[(2Z)-2-hydrazinylidene-2-[2-methyl-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]ethylidene]amino]methyl]-6-sulfanylhex-4-en-1-ol (PubChem CID 164856942) has the molecular formula C26H34F2N6OS and a molecular weight of 516.66 g/mol. Its IUPAC name is (Z)-2,2-difluoro-5-[[[(2Z)-2-hydrazinylidene-2-[2-methyl-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]ethylidene]amino]methyl]-6-sulfanylhex-4-en-1-ol.

Molecular Properties

Compound Name(Z)-2,2-difluoro-5-[[[(2Z)-2-hydrazinylidene-2-[2-methyl-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]ethylidene]amino]methyl]-6-sulfanylhex-4-en-1-ol
PubChem CID164856942
Molecular FormulaC26H34F2N6OS
Molecular Weight516.66 g/mol
Exact Mass516.25
IUPAC Name(Z)-2,2-difluoro-5-[[[(2Z)-2-hydrazinylidene-2-[2-methyl-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]ethylidene]amino]methyl]-6-sulfanylhex-4-en-1-ol
SMILESCc1cc(N2CCN(Cc3ccccn3)CC2)ccc1C(/C=N/C/C(=C/CC(F)(F)CO)CS)=N/N
InChIInChI=1S/C26H34F2N6OS/c1-20-14-23(34-12-10-33(11-13-34)17-22-4-2-3-9-31-22)5-6-24(20)25(32-29)16-30-15-21(18-36)7-8-26(27,28)19-35/h2-7,9,14,16,35-36H,8,10-13,15,17-19,29H2,1H3/b21-7-,30-16+,32-25+
InChIKeyZNHPECSWZHLXIV-NDSWLCKZSA-N
XLogP3.32
TPSA90.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.66
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (Z)-2,2-difluoro-5-[[[(2Z)-2-hydrazinylidene-2-[2-methyl-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]ethylidene]amino]methyl]-6-sulfanylhex-4-en-1-ol with MolForge

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CID 57694044

Frequently Asked Questions

What is the IUPAC name of (Z)-2,2-difluoro-5-[[[(2Z)-2-hydrazinylidene-2-[2-methyl-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]ethylidene]amino]methyl]-6-sulfanylhex-4-en-1-ol?
The IUPAC name of (Z)-2,2-difluoro-5-[[[(2Z)-2-hydrazinylidene-2-[2-methyl-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]ethylidene]amino]methyl]-6-sulfanylhex-4-en-1-ol (CID 164856942) is (Z)-2,2-difluoro-5-[[[(2Z)-2-hydrazinylidene-2-[2-methyl-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]ethylidene]amino]methyl]-6-sulfanylhex-4-en-1-ol.
What is the SMILES notation for (Z)-2,2-difluoro-5-[[[(2Z)-2-hydrazinylidene-2-[2-methyl-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]ethylidene]amino]methyl]-6-sulfanylhex-4-en-1-ol?
The canonical SMILES for (Z)-2,2-difluoro-5-[[[(2Z)-2-hydrazinylidene-2-[2-methyl-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]ethylidene]amino]methyl]-6-sulfanylhex-4-en-1-ol is Cc1cc(N2CCN(Cc3ccccn3)CC2)ccc1C(/C=N/C/C(=C/CC(F)(F)CO)CS)=N/N.
What is the InChIKey of (Z)-2,2-difluoro-5-[[[(2Z)-2-hydrazinylidene-2-[2-methyl-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]ethylidene]amino]methyl]-6-sulfanylhex-4-en-1-ol?
The InChIKey is ZNHPECSWZHLXIV-NDSWLCKZSA-N. The full InChI is InChI=1S/C26H34F2N6OS/c1-20-14-23(34-12-10-33(11-13-34)17-22-4-2-3-9-31-22)5-6-24(20)25(32-29)16-30-15-21(18-36)7-8-26(27,28)19-35/h2-7,9,14,16,35-36H,8,10-13,15,17-19,29H2,1H3/b21-7-,30-16+,32-25+.
What are the key properties of (Z)-2,2-difluoro-5-[[[(2Z)-2-hydrazinylidene-2-[2-methyl-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]ethylidene]amino]methyl]-6-sulfanylhex-4-en-1-ol?
(Z)-2,2-difluoro-5-[[[(2Z)-2-hydrazinylidene-2-[2-methyl-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]ethylidene]amino]methyl]-6-sulfanylhex-4-en-1-ol has a molecular weight of 516.66 g/mol, XLogP of 3.32, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,2-difluoro-5-[[[(2Z)-2-hydrazinylidene-2-[2-methyl-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]ethylidene]amino]methyl]-6-sulfanylhex-4-en-1-ol is sourced from PubChem (CID 164856942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).