4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]butanenitrile

C16H18ClN3S — CID 51111339

IUPAC4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]butanenitrile
SMILESN#CCCCN1CCC(c2nc3cc(Cl)ccc3s2)CC1
InChIInChI=1S/C16H18ClN3S/c17-13-3-4-15-14(11-13)19-16(21-15)12-5-9-20(10-6-12)8-2-1-7-18/h3-4,11-12H,1-2,5-6,8-10H2
InChIKeyUAXWTMMWPMSYBJ-UHFFFAOYSA-N
MW319.86 g/mol
LogP4.43
Rot. Bonds4

About 4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]butanenitrile

4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]butanenitrile (PubChem CID 51111339) has the molecular formula C16H18ClN3S and a molecular weight of 319.86 g/mol. Its IUPAC name is 4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]butanenitrile
PubChem CID51111339
Molecular FormulaC16H18ClN3S
Molecular Weight319.86 g/mol
Exact Mass319.09
IUPAC Name4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]butanenitrile
SMILESN#CCCCN1CCC(c2nc3cc(Cl)ccc3s2)CC1
InChIInChI=1S/C16H18ClN3S/c17-13-3-4-15-14(11-13)19-16(21-15)12-5-9-20(10-6-12)8-2-1-7-18/h3-4,11-12H,1-2,5-6,8-10H2
InChIKeyUAXWTMMWPMSYBJ-UHFFFAOYSA-N
XLogP4.43
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]butanenitrile?
The IUPAC name of 4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]butanenitrile (CID 51111339) is 4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]butanenitrile.
What is the SMILES notation for 4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]butanenitrile?
The canonical SMILES for 4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]butanenitrile is N#CCCCN1CCC(c2nc3cc(Cl)ccc3s2)CC1.
What is the InChIKey of 4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]butanenitrile?
The InChIKey is UAXWTMMWPMSYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3S/c17-13-3-4-15-14(11-13)19-16(21-15)12-5-9-20(10-6-12)8-2-1-7-18/h3-4,11-12H,1-2,5-6,8-10H2.
What are the key properties of 4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]butanenitrile?
4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]butanenitrile has a molecular weight of 319.86 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]butanenitrile is sourced from PubChem (CID 51111339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).