2-[[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino]pyridine-3-carbonitrile

C18H17N5S — CID 70733932

IUPAC2-[[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1NC1CCCN(c2nc3ccccc3s2)C1
InChIInChI=1S/C18H17N5S/c19-11-13-5-3-9-20-17(13)21-14-6-4-10-23(12-14)18-22-15-7-1-2-8-16(15)24-18/h1-3,5,7-9,14H,4,6,10,12H2,(H,20,21)
InChIKeyXEMXVDPHECALCN-UHFFFAOYSA-N
MW335.44 g/mol
LogP3.64
Rot. Bonds3

About 2-[[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino]pyridine-3-carbonitrile

2-[[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino]pyridine-3-carbonitrile (PubChem CID 70733932) has the molecular formula C18H17N5S and a molecular weight of 335.44 g/mol. Its IUPAC name is 2-[[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino]pyridine-3-carbonitrile
PubChem CID70733932
Molecular FormulaC18H17N5S
Molecular Weight335.44 g/mol
Exact Mass335.12
IUPAC Name2-[[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1NC1CCCN(c2nc3ccccc3s2)C1
InChIInChI=1S/C18H17N5S/c19-11-13-5-3-9-20-17(13)21-14-6-4-10-23(12-14)18-22-15-7-1-2-8-16(15)24-18/h1-3,5,7-9,14H,4,6,10,12H2,(H,20,21)
InChIKeyXEMXVDPHECALCN-UHFFFAOYSA-N
XLogP3.64
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1-phenylpyrrolidin-3-yl)amino]pyridine-3-carbonitrile
CID 133292361
1-(1,3-benzothiazol-2-yl)piperidine-3-carbaldehyde
CID 62664339
2-[[4-(methylamino)cyclohexyl]amino]pyridine-3-carbonitrile
CID 79110256
N-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]-3-(3-methyl-4-pyridinyl)pyridin-2-amine
CID 70169914
1-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 90609970
1-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]ethanol
CID 133397784
5-acetyl-N-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]thiophene-2-carboxamide
CID 26320561
N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methylbutanamide
CID 56896130
5-acetyl-N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]thiophene-2-carboxamide
CID 45228990
1-(1,3-benzothiazol-2-yl)pyrrolidin-3-amine
CID 62068037
2-(3-pyrazol-1-ylpiperidin-1-yl)-1,3-benzothiazole
CID 133275836
(3R)-N-(2-benzamidoethyl)-1-(1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 51950753

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino]pyridine-3-carbonitrile?
The IUPAC name of 2-[[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino]pyridine-3-carbonitrile (CID 70733932) is 2-[[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 2-[[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino]pyridine-3-carbonitrile is N#Cc1cccnc1NC1CCCN(c2nc3ccccc3s2)C1.
What is the InChIKey of 2-[[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino]pyridine-3-carbonitrile?
The InChIKey is XEMXVDPHECALCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5S/c19-11-13-5-3-9-20-17(13)21-14-6-4-10-23(12-14)18-22-15-7-1-2-8-16(15)24-18/h1-3,5,7-9,14H,4,6,10,12H2,(H,20,21).
What are the key properties of 2-[[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino]pyridine-3-carbonitrile?
2-[[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino]pyridine-3-carbonitrile has a molecular weight of 335.44 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 70733932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).