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

C23H31N5O2S — CID 125171576

IUPACN-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-[1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]-1,3-thiazol-2-amine
SMILESCOc1ccc(CNc2nc(C)c(-c3ccn(C[C@@H]4CCCN(C)C4)n3)s2)cc1OC
InChIInChI=1S/C23H31N5O2S/c1-16-22(19-9-11-28(26-19)15-18-6-5-10-27(2)14-18)31-23(25-16)24-13-17-7-8-20(29-3)21(12-17)30-4/h7-9,11-12,18H,5-6,10,13-15H2,1-4H3,(H,24,25)/t18-/m1/s1
InChIKeyWYGJDWSWRHBRPG-GOSISDBHSA-N
MW441.60 g/mol
LogP4.29
Rot. Bonds8

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

N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-[1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]-1,3-thiazol-2-amine (PubChem CID 125171576) has the molecular formula C23H31N5O2S and a molecular weight of 441.60 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-[1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-[1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]-1,3-thiazol-2-amine
PubChem CID125171576
Molecular FormulaC23H31N5O2S
Molecular Weight441.60 g/mol
Exact Mass441.22
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-[1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]-1,3-thiazol-2-amine
SMILESCOc1ccc(CNc2nc(C)c(-c3ccn(C[C@@H]4CCCN(C)C4)n3)s2)cc1OC
InChIInChI=1S/C23H31N5O2S/c1-16-22(19-9-11-28(26-19)15-18-6-5-10-27(2)14-18)31-23(25-16)24-13-17-7-8-20(29-3)21(12-17)30-4/h7-9,11-12,18H,5-6,10,13-15H2,1-4H3,(H,24,25)/t18-/m1/s1
InChIKeyWYGJDWSWRHBRPG-GOSISDBHSA-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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Related Compounds

4-methyl-5-[1-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]-N-[(2,4,6-trimethoxyphenyl)methyl]-1,3-thiazol-2-amine
CID 125175892
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
4-methyl-N-[(5-methylfuran-2-yl)methyl]-5-[1-[(1-methylpiperidin-3-yl)methyl]pyrazol-3-yl]-1,3-thiazol-2-amine
CID 126463707
N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-1,3-thiazol-2-amine
CID 26338269
N-[(2,5-dimethoxyphenyl)methyl]-4-methyl-5-(1-methylpyrazol-3-yl)-1,3-thiazol-2-amine
CID 126464995
5-[1-(cyclopropylmethyl)pyrazol-3-yl]-N-(furan-2-ylmethyl)-4-methyl-1,3-thiazol-2-amine
CID 56851838
N-[(2,3-dimethoxyphenyl)methyl]-4-methyl-5-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-3-yl]-1,3-thiazol-2-amine
CID 26357610
N-(cyclopropylmethyl)-4-methyl-5-(1-methylpyrazol-3-yl)-1,3-thiazol-2-amine
CID 118754279
5-(1-benzylpyrazol-3-yl)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methyl-1,3-thiazol-2-amine
CID 42472506
5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-amine
CID 42275380
5-[1-(3-fluorophenyl)pyrazol-3-yl]-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazol-2-amine
CID 42500951
N-(1,3-benzodioxol-5-ylmethyl)-5-[1-(4-methoxyphenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine
CID 25327297

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-[1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]-1,3-thiazol-2-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-[1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]-1,3-thiazol-2-amine (CID 125171576) is N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-[1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-[1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]-1,3-thiazol-2-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-[1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]-1,3-thiazol-2-amine is COc1ccc(CNc2nc(C)c(-c3ccn(C[C@@H]4CCCN(C)C4)n3)s2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-[1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]-1,3-thiazol-2-amine?
The InChIKey is WYGJDWSWRHBRPG-GOSISDBHSA-N. The full InChI is InChI=1S/C23H31N5O2S/c1-16-22(19-9-11-28(26-19)15-18-6-5-10-27(2)14-18)31-23(25-16)24-13-17-7-8-20(29-3)21(12-17)30-4/h7-9,11-12,18H,5-6,10,13-15H2,1-4H3,(H,24,25)/t18-/m1/s1.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-[1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]-1,3-thiazol-2-amine?
N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-[1-[[(3R)-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-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-[1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 125171576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).