4-bromo-3-methyl-1-(4-piperidin-1-yl-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid

C16H21BrN4O2S2 — CID 171482081

IUPAC4-bromo-3-methyl-1-(4-piperidin-1-yl-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid
SMILESCc1nn(-c2nc(N3CCCCC3)c(SC(C)C)s2)c(C(=O)O)c1Br
InChIInChI=1S/C16H21BrN4O2S2/c1-9(2)24-15-13(20-7-5-4-6-8-20)18-16(25-15)21-12(14(22)23)11(17)10(3)19-21/h9H,4-8H2,1-3H3,(H,22,23)
InChIKeySFBGSBRREMCEOU-UHFFFAOYSA-N
MW445.41 g/mol
LogP4.59
Rot. Bonds5

About 4-bromo-3-methyl-1-(4-piperidin-1-yl-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid

4-bromo-3-methyl-1-(4-piperidin-1-yl-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid (PubChem CID 171482081) has the molecular formula C16H21BrN4O2S2 and a molecular weight of 445.41 g/mol. Its IUPAC name is 4-bromo-3-methyl-1-(4-piperidin-1-yl-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-methyl-1-(4-piperidin-1-yl-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid
PubChem CID171482081
Molecular FormulaC16H21BrN4O2S2
Molecular Weight445.41 g/mol
Exact Mass444.03
IUPAC Name4-bromo-3-methyl-1-(4-piperidin-1-yl-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid
SMILESCc1nn(-c2nc(N3CCCCC3)c(SC(C)C)s2)c(C(=O)O)c1Br
InChIInChI=1S/C16H21BrN4O2S2/c1-9(2)24-15-13(20-7-5-4-6-8-20)18-16(25-15)21-12(14(22)23)11(17)10(3)19-21/h9H,4-8H2,1-3H3,(H,22,23)
InChIKeySFBGSBRREMCEOU-UHFFFAOYSA-N
XLogP4.59
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-1-(4-piperidin-1-yl-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid?
The IUPAC name of 4-bromo-3-methyl-1-(4-piperidin-1-yl-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid (CID 171482081) is 4-bromo-3-methyl-1-(4-piperidin-1-yl-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-bromo-3-methyl-1-(4-piperidin-1-yl-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid?
The canonical SMILES for 4-bromo-3-methyl-1-(4-piperidin-1-yl-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid is Cc1nn(-c2nc(N3CCCCC3)c(SC(C)C)s2)c(C(=O)O)c1Br.
What is the InChIKey of 4-bromo-3-methyl-1-(4-piperidin-1-yl-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid?
The InChIKey is SFBGSBRREMCEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4O2S2/c1-9(2)24-15-13(20-7-5-4-6-8-20)18-16(25-15)21-12(14(22)23)11(17)10(3)19-21/h9H,4-8H2,1-3H3,(H,22,23).
What are the key properties of 4-bromo-3-methyl-1-(4-piperidin-1-yl-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid?
4-bromo-3-methyl-1-(4-piperidin-1-yl-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid has a molecular weight of 445.41 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-1-(4-piperidin-1-yl-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 171482081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).