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

C16H20N6S — CID 66768208

IUPAC4-(1,3-benzothiazol-2-yl)-3-N-(piperidin-4-ylmethyl)-1H-pyrazole-3,5-diamine
SMILESNc1[nH]nc(NCC2CCNCC2)c1-c1nc2ccccc2s1
InChIInChI=1S/C16H20N6S/c17-14-13(16-20-11-3-1-2-4-12(11)23-16)15(22-21-14)19-9-10-5-7-18-8-6-10/h1-4,10,18H,5-9H2,(H4,17,19,21,22)
InChIKeyJPQMMNHIOKPFRR-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.68
Rot. Bonds4

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

4-(1,3-benzothiazol-2-yl)-3-N-(piperidin-4-ylmethyl)-1H-pyrazole-3,5-diamine (PubChem CID 66768208) has the molecular formula C16H20N6S and a molecular weight of 328.44 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-3-N-(piperidin-4-ylmethyl)-1H-pyrazole-3,5-diamine.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-3-N-(piperidin-4-ylmethyl)-1H-pyrazole-3,5-diamine
PubChem CID66768208
Molecular FormulaC16H20N6S
Molecular Weight328.44 g/mol
Exact Mass328.15
IUPAC Name4-(1,3-benzothiazol-2-yl)-3-N-(piperidin-4-ylmethyl)-1H-pyrazole-3,5-diamine
SMILESNc1[nH]nc(NCC2CCNCC2)c1-c1nc2ccccc2s1
InChIInChI=1S/C16H20N6S/c17-14-13(16-20-11-3-1-2-4-12(11)23-16)15(22-21-14)19-9-10-5-7-18-8-6-10/h1-4,10,18H,5-9H2,(H4,17,19,21,22)
InChIKeyJPQMMNHIOKPFRR-UHFFFAOYSA-N
XLogP2.68
TPSA91.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-3-N-(piperidin-4-ylmethyl)-1H-pyrazole-3,5-diamine?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-3-N-(piperidin-4-ylmethyl)-1H-pyrazole-3,5-diamine (CID 66768208) is 4-(1,3-benzothiazol-2-yl)-3-N-(piperidin-4-ylmethyl)-1H-pyrazole-3,5-diamine.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-3-N-(piperidin-4-ylmethyl)-1H-pyrazole-3,5-diamine?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-3-N-(piperidin-4-ylmethyl)-1H-pyrazole-3,5-diamine is Nc1[nH]nc(NCC2CCNCC2)c1-c1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-3-N-(piperidin-4-ylmethyl)-1H-pyrazole-3,5-diamine?
The InChIKey is JPQMMNHIOKPFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6S/c17-14-13(16-20-11-3-1-2-4-12(11)23-16)15(22-21-14)19-9-10-5-7-18-8-6-10/h1-4,10,18H,5-9H2,(H4,17,19,21,22).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-3-N-(piperidin-4-ylmethyl)-1H-pyrazole-3,5-diamine?
4-(1,3-benzothiazol-2-yl)-3-N-(piperidin-4-ylmethyl)-1H-pyrazole-3,5-diamine has a molecular weight of 328.44 g/mol, XLogP of 2.68, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-3-N-(piperidin-4-ylmethyl)-1H-pyrazole-3,5-diamine is sourced from PubChem (CID 66768208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).