N-[3-(1-butylpiperidin-4-yl)-1,2-benzothiazol-6-yl]formamide

C17H23N3OS — CID 54366338

IUPACN-[3-(1-butylpiperidin-4-yl)-1,2-benzothiazol-6-yl]formamide
SMILESCCCCN1CCC(c2nsc3cc(NC=O)ccc23)CC1
InChIInChI=1S/C17H23N3OS/c1-2-3-8-20-9-6-13(7-10-20)17-15-5-4-14(18-12-21)11-16(15)22-19-17/h4-5,11-13H,2-3,6-10H2,1H3,(H,18,21)
InChIKeyUQBAYLXXBIYKJW-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.84
Rot. Bonds6

About N-[3-(1-butylpiperidin-4-yl)-1,2-benzothiazol-6-yl]formamide

N-[3-(1-butylpiperidin-4-yl)-1,2-benzothiazol-6-yl]formamide (PubChem CID 54366338) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is N-[3-(1-butylpiperidin-4-yl)-1,2-benzothiazol-6-yl]formamide.

Molecular Properties

Compound NameN-[3-(1-butylpiperidin-4-yl)-1,2-benzothiazol-6-yl]formamide
PubChem CID54366338
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC NameN-[3-(1-butylpiperidin-4-yl)-1,2-benzothiazol-6-yl]formamide
SMILESCCCCN1CCC(c2nsc3cc(NC=O)ccc23)CC1
InChIInChI=1S/C17H23N3OS/c1-2-3-8-20-9-6-13(7-10-20)17-15-5-4-14(18-12-21)11-16(15)22-19-17/h4-5,11-13H,2-3,6-10H2,1H3,(H,18,21)
InChIKeyUQBAYLXXBIYKJW-UHFFFAOYSA-N
XLogP3.84
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-butylpiperidin-4-yl)-1,2-benzothiazol-6-yl]formamide?
The IUPAC name of N-[3-(1-butylpiperidin-4-yl)-1,2-benzothiazol-6-yl]formamide (CID 54366338) is N-[3-(1-butylpiperidin-4-yl)-1,2-benzothiazol-6-yl]formamide.
What is the SMILES notation for N-[3-(1-butylpiperidin-4-yl)-1,2-benzothiazol-6-yl]formamide?
The canonical SMILES for N-[3-(1-butylpiperidin-4-yl)-1,2-benzothiazol-6-yl]formamide is CCCCN1CCC(c2nsc3cc(NC=O)ccc23)CC1.
What is the InChIKey of N-[3-(1-butylpiperidin-4-yl)-1,2-benzothiazol-6-yl]formamide?
The InChIKey is UQBAYLXXBIYKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-2-3-8-20-9-6-13(7-10-20)17-15-5-4-14(18-12-21)11-16(15)22-19-17/h4-5,11-13H,2-3,6-10H2,1H3,(H,18,21).
What are the key properties of N-[3-(1-butylpiperidin-4-yl)-1,2-benzothiazol-6-yl]formamide?
N-[3-(1-butylpiperidin-4-yl)-1,2-benzothiazol-6-yl]formamide has a molecular weight of 317.46 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-butylpiperidin-4-yl)-1,2-benzothiazol-6-yl]formamide is sourced from PubChem (CID 54366338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).