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

C23H31N5O2S — CID 126464257

IUPACN-[(2,6-dimethoxyphenyl)methyl]-4-methyl-5-[1-[(1-methylpiperidin-3-yl)methyl]pyrazol-3-yl]-1,3-thiazol-2-amine
SMILESCOc1cccc(OC)c1CNc1nc(C)c(-c2ccn(CC3CCCN(C)C3)n2)s1
InChIInChI=1S/C23H31N5O2S/c1-16-22(19-10-12-28(26-19)15-17-7-6-11-27(2)14-17)31-23(25-16)24-13-18-20(29-3)8-5-9-21(18)30-4/h5,8-10,12,17H,6-7,11,13-15H2,1-4H3,(H,24,25)
InChIKeyADXHLRPKFFYODT-UHFFFAOYSA-N
MW441.60 g/mol
LogP4.29
Rot. Bonds8

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

N-[(2,6-dimethoxyphenyl)methyl]-4-methyl-5-[1-[(1-methylpiperidin-3-yl)methyl]pyrazol-3-yl]-1,3-thiazol-2-amine (PubChem CID 126464257) has the molecular formula C23H31N5O2S and a molecular weight of 441.60 g/mol. Its IUPAC name is N-[(2,6-dimethoxyphenyl)methyl]-4-methyl-5-[1-[(1-methylpiperidin-3-yl)methyl]pyrazol-3-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(2,6-dimethoxyphenyl)methyl]-4-methyl-5-[1-[(1-methylpiperidin-3-yl)methyl]pyrazol-3-yl]-1,3-thiazol-2-amine
PubChem CID126464257
Molecular FormulaC23H31N5O2S
Molecular Weight441.60 g/mol
Exact Mass441.22
IUPAC NameN-[(2,6-dimethoxyphenyl)methyl]-4-methyl-5-[1-[(1-methylpiperidin-3-yl)methyl]pyrazol-3-yl]-1,3-thiazol-2-amine
SMILESCOc1cccc(OC)c1CNc1nc(C)c(-c2ccn(CC3CCCN(C)C3)n2)s1
InChIInChI=1S/C23H31N5O2S/c1-16-22(19-10-12-28(26-19)15-17-7-6-11-27(2)14-17)31-23(25-16)24-13-18-20(29-3)8-5-9-21(18)30-4/h5,8-10,12,17H,6-7,11,13-15H2,1-4H3,(H,24,25)
InChIKeyADXHLRPKFFYODT-UHFFFAOYSA-N
XLogP4.29
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dimethoxyphenyl)methyl]-4-methyl-5-[1-[(1-methylpiperidin-3-yl)methyl]pyrazol-3-yl]-1,3-thiazol-2-amine?
The IUPAC name of N-[(2,6-dimethoxyphenyl)methyl]-4-methyl-5-[1-[(1-methylpiperidin-3-yl)methyl]pyrazol-3-yl]-1,3-thiazol-2-amine (CID 126464257) is N-[(2,6-dimethoxyphenyl)methyl]-4-methyl-5-[1-[(1-methylpiperidin-3-yl)methyl]pyrazol-3-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(2,6-dimethoxyphenyl)methyl]-4-methyl-5-[1-[(1-methylpiperidin-3-yl)methyl]pyrazol-3-yl]-1,3-thiazol-2-amine?
The canonical SMILES for N-[(2,6-dimethoxyphenyl)methyl]-4-methyl-5-[1-[(1-methylpiperidin-3-yl)methyl]pyrazol-3-yl]-1,3-thiazol-2-amine is COc1cccc(OC)c1CNc1nc(C)c(-c2ccn(CC3CCCN(C)C3)n2)s1.
What is the InChIKey of N-[(2,6-dimethoxyphenyl)methyl]-4-methyl-5-[1-[(1-methylpiperidin-3-yl)methyl]pyrazol-3-yl]-1,3-thiazol-2-amine?
The InChIKey is ADXHLRPKFFYODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2S/c1-16-22(19-10-12-28(26-19)15-17-7-6-11-27(2)14-17)31-23(25-16)24-13-18-20(29-3)8-5-9-21(18)30-4/h5,8-10,12,17H,6-7,11,13-15H2,1-4H3,(H,24,25).
What are the key properties of N-[(2,6-dimethoxyphenyl)methyl]-4-methyl-5-[1-[(1-methylpiperidin-3-yl)methyl]pyrazol-3-yl]-1,3-thiazol-2-amine?
N-[(2,6-dimethoxyphenyl)methyl]-4-methyl-5-[1-[(1-methylpiperidin-3-yl)methyl]pyrazol-3-yl]-1,3-thiazol-2-amine has a molecular weight of 441.60 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dimethoxyphenyl)methyl]-4-methyl-5-[1-[(1-methylpiperidin-3-yl)methyl]pyrazol-3-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 126464257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).