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

C22H23N5O2S — CID 26338269

IUPACN-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-1,3-thiazol-2-amine
SMILESCOc1ccc(CNc2nc(C)c(-c3ccn(Cc4ccncc4)n3)s2)cc1OC
InChIInChI=1S/C22H23N5O2S/c1-15-21(18-8-11-27(26-18)14-16-6-9-23-10-7-16)30-22(25-15)24-13-17-4-5-19(28-2)20(12-17)29-3/h4-12H,13-14H2,1-3H3,(H,24,25)
InChIKeyLLEFQNIDPXYZSV-UHFFFAOYSA-N
MW421.53 g/mol
LogP4.39
Rot. Bonds8

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

N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-1,3-thiazol-2-amine (PubChem CID 26338269) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-1,3-thiazol-2-amine
PubChem CID26338269
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-1,3-thiazol-2-amine
SMILESCOc1ccc(CNc2nc(C)c(-c3ccn(Cc4ccncc4)n3)s2)cc1OC
InChIInChI=1S/C22H23N5O2S/c1-15-21(18-8-11-27(26-18)14-16-6-9-23-10-7-16)30-22(25-15)24-13-17-4-5-19(28-2)20(12-17)29-3/h4-12H,13-14H2,1-3H3,(H,24,25)
InChIKeyLLEFQNIDPXYZSV-UHFFFAOYSA-N
XLogP4.39
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
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-[(2-fluorophenyl)methyl]pyrazol-3-yl]-N-[(2-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-amine
CID 26338246
N-[(2,5-dimethoxyphenyl)methyl]-4-methyl-5-(1-methylpyrazol-3-yl)-1,3-thiazol-2-amine
CID 126464995
N-benzyl-5-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine
CID 42210415
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
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
N-[(2,6-dimethoxyphenyl)methyl]-4-methyl-5-[1-[(1-methylpiperidin-3-yl)methyl]pyrazol-3-yl]-1,3-thiazol-2-amine
CID 126464257
N-(1,3-benzodioxol-5-ylmethyl)-5-[1-(4-methoxyphenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine
CID 25327297
N-[(3,4-dimethoxyphenyl)methyl]-3-propyl-1,2,4-thiadiazol-5-amine
CID 65270936
6-N-[2-[[4,6-bis[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethyl]-2-N,4-N-bis[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 177395359

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-1,3-thiazol-2-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-1,3-thiazol-2-amine (CID 26338269) is N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-1,3-thiazol-2-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-1,3-thiazol-2-amine is COc1ccc(CNc2nc(C)c(-c3ccn(Cc4ccncc4)n3)s2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-1,3-thiazol-2-amine?
The InChIKey is LLEFQNIDPXYZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-15-21(18-8-11-27(26-18)14-16-6-9-23-10-7-16)30-22(25-15)24-13-17-4-5-19(28-2)20(12-17)29-3/h4-12H,13-14H2,1-3H3,(H,24,25).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-1,3-thiazol-2-amine?
N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-1,3-thiazol-2-amine has a molecular weight of 421.53 g/mol, XLogP of 4.39, 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-(pyridin-4-ylmethyl)pyrazol-3-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 26338269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).