(1Z)-1-N-[[1-[ethenylidene-(5-fluoro-2-methylphenyl)-methylidene-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]-3-(2-methylphenyl)buta-1,3-diene-1,1-diamine

C34H44FN3S — CID 145499658

IUPAC(1Z)-1-N-[[1-[ethenylidene-(5-fluoro-2-methylphenyl)-methylidene-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]-3-(2-methylphenyl)buta-1,3-diene-1,1-diamine
SMILESC=C=S(=C)(c1cc(F)ccc1C)N1CCC(CN/C(=C/C(=C)c2ccccc2C)N(C)/C(C)=C(/C)C=C)CC1
InChIInChI=1S/C34H44FN3S/c1-10-25(3)29(7)37(8)34(22-28(6)32-15-13-12-14-26(32)4)36-24-30-18-20-38(21-19-30)39(9,11-2)33-23-31(35)17-16-27(33)5/h10,12-17,22-23,30,36H,1-2,6,9,18-21,24H2,3-5,7-8H3/b29-25-,34-22-
InChIKeyWHGOLAGOHUSFHE-UQIDZFJESA-N
MW545.81 g/mol
LogP7.81
Rot. Bonds10

About (1Z)-1-N-[[1-[ethenylidene-(5-fluoro-2-methylphenyl)-methylidene-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]-3-(2-methylphenyl)buta-1,3-diene-1,1-diamine

(1Z)-1-N-[[1-[ethenylidene-(5-fluoro-2-methylphenyl)-methylidene-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]-3-(2-methylphenyl)buta-1,3-diene-1,1-diamine (PubChem CID 145499658) has the molecular formula C34H44FN3S and a molecular weight of 545.81 g/mol. Its IUPAC name is (1Z)-1-N-[[1-[ethenylidene-(5-fluoro-2-methylphenyl)-methylidene-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]-3-(2-methylphenyl)buta-1,3-diene-1,1-diamine.

Molecular Properties

Compound Name(1Z)-1-N-[[1-[ethenylidene-(5-fluoro-2-methylphenyl)-methylidene-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]-3-(2-methylphenyl)buta-1,3-diene-1,1-diamine
PubChem CID145499658
Molecular FormulaC34H44FN3S
Molecular Weight545.81 g/mol
Exact Mass545.32
IUPAC Name(1Z)-1-N-[[1-[ethenylidene-(5-fluoro-2-methylphenyl)-methylidene-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]-3-(2-methylphenyl)buta-1,3-diene-1,1-diamine
SMILESC=C=S(=C)(c1cc(F)ccc1C)N1CCC(CN/C(=C/C(=C)c2ccccc2C)N(C)/C(C)=C(/C)C=C)CC1
InChIInChI=1S/C34H44FN3S/c1-10-25(3)29(7)37(8)34(22-28(6)32-15-13-12-14-26(32)4)36-24-30-18-20-38(21-19-30)39(9,11-2)33-23-31(35)17-16-27(33)5/h10,12-17,22-23,30,36H,1-2,6,9,18-21,24H2,3-5,7-8H3/b29-25-,34-22-
InChIKeyWHGOLAGOHUSFHE-UQIDZFJESA-N
XLogP7.81
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.81
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-N-[[1-[ethenylidene-(5-fluoro-2-methylphenyl)-methylidene-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]-3-(2-methylphenyl)buta-1,3-diene-1,1-diamine?
The IUPAC name of (1Z)-1-N-[[1-[ethenylidene-(5-fluoro-2-methylphenyl)-methylidene-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]-3-(2-methylphenyl)buta-1,3-diene-1,1-diamine (CID 145499658) is (1Z)-1-N-[[1-[ethenylidene-(5-fluoro-2-methylphenyl)-methylidene-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]-3-(2-methylphenyl)buta-1,3-diene-1,1-diamine.
What is the SMILES notation for (1Z)-1-N-[[1-[ethenylidene-(5-fluoro-2-methylphenyl)-methylidene-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]-3-(2-methylphenyl)buta-1,3-diene-1,1-diamine?
The canonical SMILES for (1Z)-1-N-[[1-[ethenylidene-(5-fluoro-2-methylphenyl)-methylidene-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]-3-(2-methylphenyl)buta-1,3-diene-1,1-diamine is C=C=S(=C)(c1cc(F)ccc1C)N1CCC(CN/C(=C/C(=C)c2ccccc2C)N(C)/C(C)=C(/C)C=C)CC1.
What is the InChIKey of (1Z)-1-N-[[1-[ethenylidene-(5-fluoro-2-methylphenyl)-methylidene-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]-3-(2-methylphenyl)buta-1,3-diene-1,1-diamine?
The InChIKey is WHGOLAGOHUSFHE-UQIDZFJESA-N. The full InChI is InChI=1S/C34H44FN3S/c1-10-25(3)29(7)37(8)34(22-28(6)32-15-13-12-14-26(32)4)36-24-30-18-20-38(21-19-30)39(9,11-2)33-23-31(35)17-16-27(33)5/h10,12-17,22-23,30,36H,1-2,6,9,18-21,24H2,3-5,7-8H3/b29-25-,34-22-.
What are the key properties of (1Z)-1-N-[[1-[ethenylidene-(5-fluoro-2-methylphenyl)-methylidene-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]-3-(2-methylphenyl)buta-1,3-diene-1,1-diamine?
(1Z)-1-N-[[1-[ethenylidene-(5-fluoro-2-methylphenyl)-methylidene-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]-3-(2-methylphenyl)buta-1,3-diene-1,1-diamine has a molecular weight of 545.81 g/mol, XLogP of 7.81, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-N-[[1-[ethenylidene-(5-fluoro-2-methylphenyl)-methylidene-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]-3-(2-methylphenyl)buta-1,3-diene-1,1-diamine is sourced from PubChem (CID 145499658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).