4-(1,3-benzothiazol-2-yl)-3-N-(3-methylbutyl)-1H-pyrazole-3,5-diamine

C15H19N5S — CID 66768018

IUPAC4-(1,3-benzothiazol-2-yl)-3-N-(3-methylbutyl)-1H-pyrazole-3,5-diamine
SMILESCC(C)CCNc1n[nH]c(N)c1-c1nc2ccccc2s1
InChIInChI=1S/C15H19N5S/c1-9(2)7-8-17-14-12(13(16)19-20-14)15-18-10-5-3-4-6-11(10)21-15/h3-6,9H,7-8H2,1-2H3,(H4,16,17,19,20)
InChIKeyUJBCVSSQZWFUPJ-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.73
Rot. Bonds5

About 4-(1,3-benzothiazol-2-yl)-3-N-(3-methylbutyl)-1H-pyrazole-3,5-diamine

4-(1,3-benzothiazol-2-yl)-3-N-(3-methylbutyl)-1H-pyrazole-3,5-diamine (PubChem CID 66768018) has the molecular formula C15H19N5S and a molecular weight of 301.42 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-3-N-(3-methylbutyl)-1H-pyrazole-3,5-diamine.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-3-N-(3-methylbutyl)-1H-pyrazole-3,5-diamine
PubChem CID66768018
Molecular FormulaC15H19N5S
Molecular Weight301.42 g/mol
Exact Mass301.14
IUPAC Name4-(1,3-benzothiazol-2-yl)-3-N-(3-methylbutyl)-1H-pyrazole-3,5-diamine
SMILESCC(C)CCNc1n[nH]c(N)c1-c1nc2ccccc2s1
InChIInChI=1S/C15H19N5S/c1-9(2)7-8-17-14-12(13(16)19-20-14)15-18-10-5-3-4-6-11(10)21-15/h3-6,9H,7-8H2,1-2H3,(H4,16,17,19,20)
InChIKeyUJBCVSSQZWFUPJ-UHFFFAOYSA-N
XLogP3.73
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazole-3,5-diamine
CID 66768481
4-(1,3-benzothiazol-2-yl)-3-N-quinolin-8-yl-1H-pyrazole-3,5-diamine
CID 66768396
4-(1,3-benzothiazol-2-yl)-3-N-quinolin-5-yl-1H-pyrazole-3,5-diamine
CID 66768411
3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-amine
CID 2735376
N-(7-methyloctyl)-1,3-benzothiazol-2-amine
CID 103603190
4-(1,3-benzothiazol-2-yl)-5-cyclopropyl-1H-pyrazol-3-amine
CID 162259948
4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-methoxyethylamino)pyrimidin-4-yl]amino]-2-ethylbutan-1-ol
CID 143945834
4-[[2-(azetidin-1-yl)-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]-2-ethylbutan-1-ol
CID 143946581
5-(1,3-benzothiazol-2-yl)-4-N-phenylpyrimidine-2,4,6-triamine
CID 11404857
6-amino-9-(1-amino-5-methylhexyl)-8-(1,3-benzothiazol-2-yl)-1H-purine-2-thione
CID 175263686
(2R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-2-ethylbutan-1-ol
CID 70644141
5-(1,3-benzothiazol-2-yl)-4-N-(4-methylphenyl)pyrimidine-2,4,6-triamine
CID 3654738

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-3-N-(3-methylbutyl)-1H-pyrazole-3,5-diamine?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-3-N-(3-methylbutyl)-1H-pyrazole-3,5-diamine (CID 66768018) is 4-(1,3-benzothiazol-2-yl)-3-N-(3-methylbutyl)-1H-pyrazole-3,5-diamine.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-3-N-(3-methylbutyl)-1H-pyrazole-3,5-diamine?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-3-N-(3-methylbutyl)-1H-pyrazole-3,5-diamine is CC(C)CCNc1n[nH]c(N)c1-c1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-3-N-(3-methylbutyl)-1H-pyrazole-3,5-diamine?
The InChIKey is UJBCVSSQZWFUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5S/c1-9(2)7-8-17-14-12(13(16)19-20-14)15-18-10-5-3-4-6-11(10)21-15/h3-6,9H,7-8H2,1-2H3,(H4,16,17,19,20).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-3-N-(3-methylbutyl)-1H-pyrazole-3,5-diamine?
4-(1,3-benzothiazol-2-yl)-3-N-(3-methylbutyl)-1H-pyrazole-3,5-diamine has a molecular weight of 301.42 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-3-N-(3-methylbutyl)-1H-pyrazole-3,5-diamine is sourced from PubChem (CID 66768018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).