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

C18H20N4O3S — CID 56918469

IUPACN-(1,3-benzodioxol-4-ylmethyl)-5-[1-(2-methoxyethyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine
SMILESCOCCn1ccc(-c2sc(NCc3cccc4c3OCO4)nc2C)n1
InChIInChI=1S/C18H20N4O3S/c1-12-17(14-6-7-22(21-14)8-9-23-2)26-18(20-12)19-10-13-4-3-5-15-16(13)25-11-24-15/h3-7H,8-11H2,1-2H3,(H,19,20)
InChIKeyHSCCIYXYKGHOTF-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.30
Rot. Bonds7

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

N-(1,3-benzodioxol-4-ylmethyl)-5-[1-(2-methoxyethyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine (PubChem CID 56918469) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-5-[1-(2-methoxyethyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-5-[1-(2-methoxyethyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine
PubChem CID56918469
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-5-[1-(2-methoxyethyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine
SMILESCOCCn1ccc(-c2sc(NCc3cccc4c3OCO4)nc2C)n1
InChIInChI=1S/C18H20N4O3S/c1-12-17(14-6-7-22(21-14)8-9-23-2)26-18(20-12)19-10-13-4-3-5-15-16(13)25-11-24-15/h3-7H,8-11H2,1-2H3,(H,19,20)
InChIKeyHSCCIYXYKGHOTF-UHFFFAOYSA-N
XLogP3.30
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-(1-benzylpyrazol-3-yl)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methyl-1,3-thiazol-2-amine
CID 42472506
N-(2-chloro-3-phenylprop-2-enyl)-5-[1-(2-methoxyethyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine
CID 74777657
N-[(2,3-dimethoxyphenyl)methyl]-4-methyl-5-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-3-yl]-1,3-thiazol-2-amine
CID 26357610
5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,3-thiazol-2-amine
CID 42421958
1-(1,3-benzodioxol-4-yl)-N-(2-methoxyethoxy)methanamine
CID 82711940
2-[3-[4-methyl-2-[(5-methylfuran-2-yl)methylamino]-1,3-thiazol-5-yl]pyrazol-1-yl]ethanol
CID 126463922
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-[(3,5-dimethoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-amine
CID 26280921
N-[(2,5-dimethoxyphenyl)methyl]-4-methyl-5-(1-methylpyrazol-3-yl)-1,3-thiazol-2-amine
CID 126464995
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine
CID 126467628
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
N-(1,3-benzodioxol-4-ylmethyl)-5,6-dimethyl-1,2,4-triazin-3-amine
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-5-[1-(2-methoxyethyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-5-[1-(2-methoxyethyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine (CID 56918469) is N-(1,3-benzodioxol-4-ylmethyl)-5-[1-(2-methoxyethyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-5-[1-(2-methoxyethyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-5-[1-(2-methoxyethyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine is COCCn1ccc(-c2sc(NCc3cccc4c3OCO4)nc2C)n1.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-5-[1-(2-methoxyethyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is HSCCIYXYKGHOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-12-17(14-6-7-22(21-14)8-9-23-2)26-18(20-12)19-10-13-4-3-5-15-16(13)25-11-24-15/h3-7H,8-11H2,1-2H3,(H,19,20).
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-5-[1-(2-methoxyethyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine?
N-(1,3-benzodioxol-4-ylmethyl)-5-[1-(2-methoxyethyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 372.45 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-5-[1-(2-methoxyethyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 56918469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).