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

C18H18N4O2S — CID 26346619

IUPAC5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-amine
SMILESCc1nc(NCC2CC2)sc1-c1ccn(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H18N4O2S/c1-11-17(25-18(20-11)19-9-12-2-3-12)14-6-7-22(21-14)13-4-5-15-16(8-13)24-10-23-15/h4-8,12H,2-3,9-10H2,1H3,(H,19,20)
InChIKeyKLRGBSHDRNNQTQ-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.85
Rot. Bonds5

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

5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-amine (PubChem CID 26346619) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-amine
PubChem CID26346619
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-amine
SMILESCc1nc(NCC2CC2)sc1-c1ccn(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H18N4O2S/c1-11-17(25-18(20-11)19-9-12-2-3-12)14-6-7-22(21-14)13-4-5-15-16(8-13)24-10-23-15/h4-8,12H,2-3,9-10H2,1H3,(H,19,20)
InChIKeyKLRGBSHDRNNQTQ-UHFFFAOYSA-N
XLogP3.85
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of 5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-amine (CID 26346619) is 5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-amine is Cc1nc(NCC2CC2)sc1-c1ccn(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-amine?
The InChIKey is KLRGBSHDRNNQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-11-17(25-18(20-11)19-9-12-2-3-12)14-6-7-22(21-14)13-4-5-15-16(8-13)24-10-23-15/h4-8,12H,2-3,9-10H2,1H3,(H,19,20).
What are the key properties of 5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-amine?
5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-amine has a molecular weight of 354.44 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 26346619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).