5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]pentane-1,2-diol

C17H21N5O2S — CID 163361151

IUPAC5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]pentane-1,2-diol
SMILESCc1cc(NCCCC(O)CO)nnc1Nc1nc2ccccc2s1
InChIInChI=1S/C17H21N5O2S/c1-11-9-15(18-8-4-5-12(24)10-23)21-22-16(11)20-17-19-13-6-2-3-7-14(13)25-17/h2-3,6-7,9,12,23-24H,4-5,8,10H2,1H3,(H,18,21)(H,19,20,22)
InChIKeyHKXZVVHBODWTIE-UHFFFAOYSA-N
MW359.46 g/mol
LogP2.68
Rot. Bonds8

About 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]pentane-1,2-diol

5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]pentane-1,2-diol (PubChem CID 163361151) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]pentane-1,2-diol.

Molecular Properties

Compound Name5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]pentane-1,2-diol
PubChem CID163361151
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Name5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]pentane-1,2-diol
SMILESCc1cc(NCCCC(O)CO)nnc1Nc1nc2ccccc2s1
InChIInChI=1S/C17H21N5O2S/c1-11-9-15(18-8-4-5-12(24)10-23)21-22-16(11)20-17-19-13-6-2-3-7-14(13)25-17/h2-3,6-7,9,12,23-24H,4-5,8,10H2,1H3,(H,18,21)(H,19,20,22)
InChIKeyHKXZVVHBODWTIE-UHFFFAOYSA-N
XLogP2.68
TPSA103.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]pentane-1,2-diol?
The IUPAC name of 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]pentane-1,2-diol (CID 163361151) is 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]pentane-1,2-diol.
What is the SMILES notation for 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]pentane-1,2-diol?
The canonical SMILES for 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]pentane-1,2-diol is Cc1cc(NCCCC(O)CO)nnc1Nc1nc2ccccc2s1.
What is the InChIKey of 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]pentane-1,2-diol?
The InChIKey is HKXZVVHBODWTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-11-9-15(18-8-4-5-12(24)10-23)21-22-16(11)20-17-19-13-6-2-3-7-14(13)25-17/h2-3,6-7,9,12,23-24H,4-5,8,10H2,1H3,(H,18,21)(H,19,20,22).
What are the key properties of 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]pentane-1,2-diol?
5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]pentane-1,2-diol has a molecular weight of 359.46 g/mol, XLogP of 2.68, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]pentane-1,2-diol is sourced from PubChem (CID 163361151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).