5-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1,3-benzothiazole-4,5-diamine

C14H17N5S — CID 62039607

IUPAC5-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1,3-benzothiazole-4,5-diamine
SMILESCc1[nH]ncc1CCCNc1ccc2scnc2c1N
InChIInChI=1S/C14H17N5S/c1-9-10(7-18-19-9)3-2-6-16-11-4-5-12-14(13(11)15)17-8-20-12/h4-5,7-8,16H,2-3,6,15H2,1H3,(H,18,19)
InChIKeyAQXKDZXRGFMMEJ-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.95
Rot. Bonds5

About 5-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1,3-benzothiazole-4,5-diamine

5-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1,3-benzothiazole-4,5-diamine (PubChem CID 62039607) has the molecular formula C14H17N5S and a molecular weight of 287.39 g/mol. Its IUPAC name is 5-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1,3-benzothiazole-4,5-diamine.

Molecular Properties

Compound Name5-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1,3-benzothiazole-4,5-diamine
PubChem CID62039607
Molecular FormulaC14H17N5S
Molecular Weight287.39 g/mol
Exact Mass287.12
IUPAC Name5-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1,3-benzothiazole-4,5-diamine
SMILESCc1[nH]ncc1CCCNc1ccc2scnc2c1N
InChIInChI=1S/C14H17N5S/c1-9-10(7-18-19-9)3-2-6-16-11-4-5-12-14(13(11)15)17-8-20-12/h4-5,7-8,16H,2-3,6,15H2,1H3,(H,18,19)
InChIKeyAQXKDZXRGFMMEJ-UHFFFAOYSA-N
XLogP2.95
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1,3-benzothiazole-4,5-diamine?
The IUPAC name of 5-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1,3-benzothiazole-4,5-diamine (CID 62039607) is 5-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1,3-benzothiazole-4,5-diamine.
What is the SMILES notation for 5-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1,3-benzothiazole-4,5-diamine?
The canonical SMILES for 5-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1,3-benzothiazole-4,5-diamine is Cc1[nH]ncc1CCCNc1ccc2scnc2c1N.
What is the InChIKey of 5-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1,3-benzothiazole-4,5-diamine?
The InChIKey is AQXKDZXRGFMMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5S/c1-9-10(7-18-19-9)3-2-6-16-11-4-5-12-14(13(11)15)17-8-20-12/h4-5,7-8,16H,2-3,6,15H2,1H3,(H,18,19).
What are the key properties of 5-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1,3-benzothiazole-4,5-diamine?
5-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1,3-benzothiazole-4,5-diamine has a molecular weight of 287.39 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1,3-benzothiazole-4,5-diamine is sourced from PubChem (CID 62039607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).