(Z)-1-N-[[1-[dimethylidene-(4-propan-2-ylphenyl)-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]but-1-ene-1,1-diamine

C35H53N3S — CID 145499768

IUPAC(Z)-1-N-[[1-[dimethylidene-(4-propan-2-ylphenyl)-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]but-1-ene-1,1-diamine
SMILESC=C/C(C)=C(/C)N(C)/C(=C\C(C)C1=C(C)C=CCC1)NCC1CCN(S(=C)(=C)c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C35H53N3S/c1-11-27(4)30(7)37(8)35(24-29(6)34-15-13-12-14-28(34)5)36-25-31-20-22-38(23-21-31)39(9,10)33-18-16-32(17-19-33)26(2)3/h11-12,14,16-19,24,26,29,31,36H,1,9-10,13,15,20-23,25H2,2-8H3/b30-27-,35-24-
InChIKeyHIARTFPLIXDQLS-UAFAHCILSA-N
MW547.90 g/mol
LogP8.61
Rot. Bonds11

About (Z)-1-N-[[1-[dimethylidene-(4-propan-2-ylphenyl)-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]but-1-ene-1,1-diamine

(Z)-1-N-[[1-[dimethylidene-(4-propan-2-ylphenyl)-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]but-1-ene-1,1-diamine (PubChem CID 145499768) has the molecular formula C35H53N3S and a molecular weight of 547.90 g/mol. Its IUPAC name is (Z)-1-N-[[1-[dimethylidene-(4-propan-2-ylphenyl)-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]but-1-ene-1,1-diamine.

Molecular Properties

Compound Name(Z)-1-N-[[1-[dimethylidene-(4-propan-2-ylphenyl)-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]but-1-ene-1,1-diamine
PubChem CID145499768
Molecular FormulaC35H53N3S
Molecular Weight547.90 g/mol
Exact Mass547.40
IUPAC Name(Z)-1-N-[[1-[dimethylidene-(4-propan-2-ylphenyl)-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]but-1-ene-1,1-diamine
SMILESC=C/C(C)=C(/C)N(C)/C(=C\C(C)C1=C(C)C=CCC1)NCC1CCN(S(=C)(=C)c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C35H53N3S/c1-11-27(4)30(7)37(8)35(24-29(6)34-15-13-12-14-28(34)5)36-25-31-20-22-38(23-21-31)39(9,10)33-18-16-32(17-19-33)26(2)3/h11-12,14,16-19,24,26,29,31,36H,1,9-10,13,15,20-23,25H2,2-8H3/b30-27-,35-24-
InChIKeyHIARTFPLIXDQLS-UAFAHCILSA-N
XLogP8.61
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.90
LogP ≤ 58.61
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'}

Analyze (Z)-1-N-[[1-[dimethylidene-(4-propan-2-ylphenyl)-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]but-1-ene-1,1-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-1-N-[[1-[dimethylidene-(4-propan-2-ylphenyl)-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]but-1-ene-1,1-diamine?
The IUPAC name of (Z)-1-N-[[1-[dimethylidene-(4-propan-2-ylphenyl)-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]but-1-ene-1,1-diamine (CID 145499768) is (Z)-1-N-[[1-[dimethylidene-(4-propan-2-ylphenyl)-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]but-1-ene-1,1-diamine.
What is the SMILES notation for (Z)-1-N-[[1-[dimethylidene-(4-propan-2-ylphenyl)-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]but-1-ene-1,1-diamine?
The canonical SMILES for (Z)-1-N-[[1-[dimethylidene-(4-propan-2-ylphenyl)-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]but-1-ene-1,1-diamine is C=C/C(C)=C(/C)N(C)/C(=C\C(C)C1=C(C)C=CCC1)NCC1CCN(S(=C)(=C)c2ccc(C(C)C)cc2)CC1.
What is the InChIKey of (Z)-1-N-[[1-[dimethylidene-(4-propan-2-ylphenyl)-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]but-1-ene-1,1-diamine?
The InChIKey is HIARTFPLIXDQLS-UAFAHCILSA-N. The full InChI is InChI=1S/C35H53N3S/c1-11-27(4)30(7)37(8)35(24-29(6)34-15-13-12-14-28(34)5)36-25-31-20-22-38(23-21-31)39(9,10)33-18-16-32(17-19-33)26(2)3/h11-12,14,16-19,24,26,29,31,36H,1,9-10,13,15,20-23,25H2,2-8H3/b30-27-,35-24-.
What are the key properties of (Z)-1-N-[[1-[dimethylidene-(4-propan-2-ylphenyl)-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]but-1-ene-1,1-diamine?
(Z)-1-N-[[1-[dimethylidene-(4-propan-2-ylphenyl)-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]but-1-ene-1,1-diamine has a molecular weight of 547.90 g/mol, XLogP of 8.61, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-N-[[1-[dimethylidene-(4-propan-2-ylphenyl)-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]but-1-ene-1,1-diamine is sourced from PubChem (CID 145499768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).