6-[3-(1,2-benzothiazol-3-ylamino)propylamino]pyridine-3-carbonitrile

C16H15N5S — CID 57436385

IUPAC6-[3-(1,2-benzothiazol-3-ylamino)propylamino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(NCCCNc2nsc3ccccc23)nc1
InChIInChI=1S/C16H15N5S/c17-10-12-6-7-15(20-11-12)18-8-3-9-19-16-13-4-1-2-5-14(13)22-21-16/h1-2,4-7,11H,3,8-9H2,(H,18,20)(H,19,21)
InChIKeyFOFNPSOPUCHFIT-UHFFFAOYSA-N
MW309.40 g/mol
LogP3.48
Rot. Bonds6

About 6-[3-(1,2-benzothiazol-3-ylamino)propylamino]pyridine-3-carbonitrile

6-[3-(1,2-benzothiazol-3-ylamino)propylamino]pyridine-3-carbonitrile (PubChem CID 57436385) has the molecular formula C16H15N5S and a molecular weight of 309.40 g/mol. Its IUPAC name is 6-[3-(1,2-benzothiazol-3-ylamino)propylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[3-(1,2-benzothiazol-3-ylamino)propylamino]pyridine-3-carbonitrile
PubChem CID57436385
Molecular FormulaC16H15N5S
Molecular Weight309.40 g/mol
Exact Mass309.10
IUPAC Name6-[3-(1,2-benzothiazol-3-ylamino)propylamino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(NCCCNc2nsc3ccccc23)nc1
InChIInChI=1S/C16H15N5S/c17-10-12-6-7-15(20-11-12)18-8-3-9-19-16-13-4-1-2-5-14(13)22-21-16/h1-2,4-7,11H,3,8-9H2,(H,18,20)(H,19,21)
InChIKeyFOFNPSOPUCHFIT-UHFFFAOYSA-N
XLogP3.48
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(3-phenoxypropylamino)pyridine-3-carbonitrile
CID 60706290
6-(3-ethoxypropylamino)pyridine-3-carbonitrile
CID 24692457
6-(3,3-diphenylpropylamino)pyridine-3-carbonitrile
CID 52545859
6-(2-aminoethylamino)pyridine-3-carbonitrile
CID 11369405
N-[3-(1,2-benzothiazol-3-ylamino)propyl]pyridine-2-carboxamide
CID 11855264
6-[2-(2-fluorophenyl)ethylamino]pyridine-3-carbonitrile
CID 24694772
6-[3-(3-fluorophenyl)propylamino]pyridine-3-carbonitrile
CID 133294986
[6-[(5-cyano-2-pyridinyl)amino]-2,2-dimethylhexan-3-yl] carbamate
CID 67218178
6-[2-(4-benzylpiperazin-1-yl)ethylamino]pyridine-3-carbonitrile
CID 35901850
6-[2-[[2-[4-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
CID 59106848
2-[(5-cyano-2-pyridinyl)amino]ethanesulfonamide
CID 43552431
6-[[(E)-pent-3-enyl]amino]pyridine-3-carbonitrile
CID 115628479

Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,2-benzothiazol-3-ylamino)propylamino]pyridine-3-carbonitrile?
The IUPAC name of 6-[3-(1,2-benzothiazol-3-ylamino)propylamino]pyridine-3-carbonitrile (CID 57436385) is 6-[3-(1,2-benzothiazol-3-ylamino)propylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[3-(1,2-benzothiazol-3-ylamino)propylamino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[3-(1,2-benzothiazol-3-ylamino)propylamino]pyridine-3-carbonitrile is N#Cc1ccc(NCCCNc2nsc3ccccc23)nc1.
What is the InChIKey of 6-[3-(1,2-benzothiazol-3-ylamino)propylamino]pyridine-3-carbonitrile?
The InChIKey is FOFNPSOPUCHFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5S/c17-10-12-6-7-15(20-11-12)18-8-3-9-19-16-13-4-1-2-5-14(13)22-21-16/h1-2,4-7,11H,3,8-9H2,(H,18,20)(H,19,21).
What are the key properties of 6-[3-(1,2-benzothiazol-3-ylamino)propylamino]pyridine-3-carbonitrile?
6-[3-(1,2-benzothiazol-3-ylamino)propylamino]pyridine-3-carbonitrile has a molecular weight of 309.40 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1,2-benzothiazol-3-ylamino)propylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 57436385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).