5-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine

C23H34N6OS — CID 149499159

IUPAC5-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
SMILESC/N=C/C(=CN)c1ccc(-c2nnc(N(C)C3CC(C)(C)NC(C)(C)C3)s2)c(OC)c1
InChIInChI=1S/C23H34N6OS/c1-22(2)11-17(12-23(3,4)28-22)29(6)21-27-26-20(31-21)18-9-8-15(10-19(18)30-7)16(13-24)14-25-5/h8-10,13-14,17,28H,11-12,24H2,1-7H3/b16-13?,25-14+
InChIKeyDLQZZUYZBSPESM-BZMPBLHCSA-N
MW442.63 g/mol
LogP3.96
Rot. Bonds6

About 5-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine

5-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine (PubChem CID 149499159) has the molecular formula C23H34N6OS and a molecular weight of 442.63 g/mol. Its IUPAC name is 5-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
PubChem CID149499159
Molecular FormulaC23H34N6OS
Molecular Weight442.63 g/mol
Exact Mass442.25
IUPAC Name5-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
SMILESC/N=C/C(=CN)c1ccc(-c2nnc(N(C)C3CC(C)(C)NC(C)(C)C3)s2)c(OC)c1
InChIInChI=1S/C23H34N6OS/c1-22(2)11-17(12-23(3,4)28-22)29(6)21-27-26-20(31-21)18-9-8-15(10-19(18)30-7)16(13-24)14-25-5/h8-10,13-14,17,28H,11-12,24H2,1-7H3/b16-13?,25-14+
InChIKeyDLQZZUYZBSPESM-BZMPBLHCSA-N
XLogP3.96
TPSA88.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine (CID 149499159) is 5-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine is C/N=C/C(=CN)c1ccc(-c2nnc(N(C)C3CC(C)(C)NC(C)(C)C3)s2)c(OC)c1.
What is the InChIKey of 5-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
The InChIKey is DLQZZUYZBSPESM-BZMPBLHCSA-N. The full InChI is InChI=1S/C23H34N6OS/c1-22(2)11-17(12-23(3,4)28-22)29(6)21-27-26-20(31-21)18-9-8-15(10-19(18)30-7)16(13-24)14-25-5/h8-10,13-14,17,28H,11-12,24H2,1-7H3/b16-13?,25-14+.
What are the key properties of 5-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
5-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine has a molecular weight of 442.63 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 149499159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).