4-methyl-5-[1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]-N-[(2,4,6-trimethoxyphenyl)methyl]-1,3-thiazol-2-amine

C24H33N5O3S — CID 125175906

IUPAC4-methyl-5-[1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]-N-[(2,4,6-trimethoxyphenyl)methyl]-1,3-thiazol-2-amine
SMILESCOc1cc(OC)c(CNc2nc(C)c(-c3ccn(C[C@@H]4CCCN(C)C4)n3)s2)c(OC)c1
InChIInChI=1S/C24H33N5O3S/c1-16-23(20-8-10-29(27-20)15-17-7-6-9-28(2)14-17)33-24(26-16)25-13-19-21(31-4)11-18(30-3)12-22(19)32-5/h8,10-12,17H,6-7,9,13-15H2,1-5H3,(H,25,26)/t17-/m1/s1
InChIKeyMAUVJDLGPORRRA-QGZVFWFLSA-N
MW471.63 g/mol
LogP4.29
Rot. Bonds9

About 4-methyl-5-[1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]-N-[(2,4,6-trimethoxyphenyl)methyl]-1,3-thiazol-2-amine

4-methyl-5-[1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]-N-[(2,4,6-trimethoxyphenyl)methyl]-1,3-thiazol-2-amine (PubChem CID 125175906) has the molecular formula C24H33N5O3S and a molecular weight of 471.63 g/mol. Its IUPAC name is 4-methyl-5-[1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]-N-[(2,4,6-trimethoxyphenyl)methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-methyl-5-[1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]-N-[(2,4,6-trimethoxyphenyl)methyl]-1,3-thiazol-2-amine
PubChem CID125175906
Molecular FormulaC24H33N5O3S
Molecular Weight471.63 g/mol
Exact Mass471.23
IUPAC Name4-methyl-5-[1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]-N-[(2,4,6-trimethoxyphenyl)methyl]-1,3-thiazol-2-amine
SMILESCOc1cc(OC)c(CNc2nc(C)c(-c3ccn(C[C@@H]4CCCN(C)C4)n3)s2)c(OC)c1
InChIInChI=1S/C24H33N5O3S/c1-16-23(20-8-10-29(27-20)15-17-7-6-9-28(2)14-17)33-24(26-16)25-13-19-21(31-4)11-18(30-3)12-22(19)32-5/h8,10-12,17H,6-7,9,13-15H2,1-5H3,(H,25,26)/t17-/m1/s1
InChIKeyMAUVJDLGPORRRA-QGZVFWFLSA-N
XLogP4.29
TPSA73.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]-N-[(2,4,6-trimethoxyphenyl)methyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-methyl-5-[1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]-N-[(2,4,6-trimethoxyphenyl)methyl]-1,3-thiazol-2-amine (CID 125175906) is 4-methyl-5-[1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]-N-[(2,4,6-trimethoxyphenyl)methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-methyl-5-[1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]-N-[(2,4,6-trimethoxyphenyl)methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-methyl-5-[1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]-N-[(2,4,6-trimethoxyphenyl)methyl]-1,3-thiazol-2-amine is COc1cc(OC)c(CNc2nc(C)c(-c3ccn(C[C@@H]4CCCN(C)C4)n3)s2)c(OC)c1.
What is the InChIKey of 4-methyl-5-[1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]-N-[(2,4,6-trimethoxyphenyl)methyl]-1,3-thiazol-2-amine?
The InChIKey is MAUVJDLGPORRRA-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H33N5O3S/c1-16-23(20-8-10-29(27-20)15-17-7-6-9-28(2)14-17)33-24(26-16)25-13-19-21(31-4)11-18(30-3)12-22(19)32-5/h8,10-12,17H,6-7,9,13-15H2,1-5H3,(H,25,26)/t17-/m1/s1.
What are the key properties of 4-methyl-5-[1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]-N-[(2,4,6-trimethoxyphenyl)methyl]-1,3-thiazol-2-amine?
4-methyl-5-[1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]-N-[(2,4,6-trimethoxyphenyl)methyl]-1,3-thiazol-2-amine has a molecular weight of 471.63 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]-N-[(2,4,6-trimethoxyphenyl)methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 125175906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).