N-[[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-methylindazol-3-yl]methyl]propan-1-amine

C25H30N4OS — CID 118410896

IUPACN-[[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-methylindazol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1nn(-c2nc(-c3cccc(OC)c3)c(C(C)C)s2)c2ccc(C)cc12
InChIInChI=1S/C25H30N4OS/c1-6-12-26-15-21-20-13-17(4)10-11-22(20)29(28-21)25-27-23(24(31-25)16(2)3)18-8-7-9-19(14-18)30-5/h7-11,13-14,16,26H,6,12,15H2,1-5H3
InChIKeyUXQCLIGVVZMKDT-UHFFFAOYSA-N
MW434.61 g/mol
LogP6.09
Rot. Bonds8

About N-[[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-methylindazol-3-yl]methyl]propan-1-amine

N-[[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-methylindazol-3-yl]methyl]propan-1-amine (PubChem CID 118410896) has the molecular formula C25H30N4OS and a molecular weight of 434.61 g/mol. Its IUPAC name is N-[[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-methylindazol-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-methylindazol-3-yl]methyl]propan-1-amine
PubChem CID118410896
Molecular FormulaC25H30N4OS
Molecular Weight434.61 g/mol
Exact Mass434.21
IUPAC NameN-[[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-methylindazol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1nn(-c2nc(-c3cccc(OC)c3)c(C(C)C)s2)c2ccc(C)cc12
InChIInChI=1S/C25H30N4OS/c1-6-12-26-15-21-20-13-17(4)10-11-22(20)29(28-21)25-27-23(24(31-25)16(2)3)18-8-7-9-19(14-18)30-5/h7-11,13-14,16,26H,6,12,15H2,1-5H3
InChIKeyUXQCLIGVVZMKDT-UHFFFAOYSA-N
XLogP6.09
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.61
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-methylindazol-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-methylindazol-3-yl]methyl]propan-1-amine (CID 118410896) is N-[[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-methylindazol-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-methylindazol-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-methylindazol-3-yl]methyl]propan-1-amine is CCCNCc1nn(-c2nc(-c3cccc(OC)c3)c(C(C)C)s2)c2ccc(C)cc12.
What is the InChIKey of N-[[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-methylindazol-3-yl]methyl]propan-1-amine?
The InChIKey is UXQCLIGVVZMKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4OS/c1-6-12-26-15-21-20-13-17(4)10-11-22(20)29(28-21)25-27-23(24(31-25)16(2)3)18-8-7-9-19(14-18)30-5/h7-11,13-14,16,26H,6,12,15H2,1-5H3.
What are the key properties of N-[[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-methylindazol-3-yl]methyl]propan-1-amine?
N-[[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-methylindazol-3-yl]methyl]propan-1-amine has a molecular weight of 434.61 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-methylindazol-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 118410896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).