4-(1,3-benzothiazol-2-yl)-N-prop-2-enylpiperidine-1-carboxamide

C16H19N3OS — CID 3849718

IUPAC4-(1,3-benzothiazol-2-yl)-N-prop-2-enylpiperidine-1-carboxamide
SMILESC=CCNC(=O)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C16H19N3OS/c1-2-9-17-16(20)19-10-7-12(8-11-19)15-18-13-5-3-4-6-14(13)21-15/h2-6,12H,1,7-11H2,(H,17,20)
InChIKeyBFQCSMZNMWCUFX-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.37
Rot. Bonds3

About 4-(1,3-benzothiazol-2-yl)-N-prop-2-enylpiperidine-1-carboxamide

4-(1,3-benzothiazol-2-yl)-N-prop-2-enylpiperidine-1-carboxamide (PubChem CID 3849718) has the molecular formula C16H19N3OS and a molecular weight of 301.41 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-prop-2-enylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-prop-2-enylpiperidine-1-carboxamide
PubChem CID3849718
Molecular FormulaC16H19N3OS
Molecular Weight301.41 g/mol
Exact Mass301.12
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-prop-2-enylpiperidine-1-carboxamide
SMILESC=CCNC(=O)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C16H19N3OS/c1-2-9-17-16(20)19-10-7-12(8-11-19)15-18-13-5-3-4-6-14(13)21-15/h2-6,12H,1,7-11H2,(H,17,20)
InChIKeyBFQCSMZNMWCUFX-UHFFFAOYSA-N
XLogP3.37
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-prop-2-enylpiperidine-1-carboxamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-prop-2-enylpiperidine-1-carboxamide (CID 3849718) is 4-(1,3-benzothiazol-2-yl)-N-prop-2-enylpiperidine-1-carboxamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-prop-2-enylpiperidine-1-carboxamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-prop-2-enylpiperidine-1-carboxamide is C=CCNC(=O)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-prop-2-enylpiperidine-1-carboxamide?
The InChIKey is BFQCSMZNMWCUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-2-9-17-16(20)19-10-7-12(8-11-19)15-18-13-5-3-4-6-14(13)21-15/h2-6,12H,1,7-11H2,(H,17,20).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-prop-2-enylpiperidine-1-carboxamide?
4-(1,3-benzothiazol-2-yl)-N-prop-2-enylpiperidine-1-carboxamide has a molecular weight of 301.41 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N-prop-2-enylpiperidine-1-carboxamide is sourced from PubChem (CID 3849718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).