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

C16H17N3OS — CID 87000038

IUPAC2-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpiperidine-1-carboxamide
SMILESC#CCNC(=O)N1CCCCC1c1nc2ccccc2s1
InChIInChI=1S/C16H17N3OS/c1-2-10-17-16(20)19-11-6-5-8-13(19)15-18-12-7-3-4-9-14(12)21-15/h1,3-4,7,9,13H,5-6,8,10-11H2,(H,17,20)
InChIKeyWMUFJFAHHFOMKM-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.17
Rot. Bonds2

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

2-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpiperidine-1-carboxamide (PubChem CID 87000038) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpiperidine-1-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpiperidine-1-carboxamide
PubChem CID87000038
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name2-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpiperidine-1-carboxamide
SMILESC#CCNC(=O)N1CCCCC1c1nc2ccccc2s1
InChIInChI=1S/C16H17N3OS/c1-2-10-17-16(20)19-11-6-5-8-13(19)15-18-12-7-3-4-9-14(12)21-15/h1,3-4,7,9,13H,5-6,8,10-11H2,(H,17,20)
InChIKeyWMUFJFAHHFOMKM-UHFFFAOYSA-N
XLogP3.17
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(1,3-benzothiazol-2-yl)-N-[(2R)-2-(dimethylamino)propyl]piperidine-1-carboxamide
CID 95133893
(2S)-2-(1,3-benzothiazol-2-yl)-N-[(2S)-2-(dimethylamino)propyl]piperidine-1-carboxamide
CID 95133892
(2S)-2-(1,3-benzothiazol-2-yl)-N-(4-methoxybutyl)piperidine-1-carboxamide
CID 94172156
(2S)-2-(1,3-benzothiazol-2-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-1-carboxamide
CID 97196866
2-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide
CID 53497837
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
(2R)-2-(1,3-benzothiazol-2-yl)-N-(4,5-dimethyl-1,3-oxazol-2-yl)piperidine-1-carboxamide
CID 95163100
(2R)-2-(1,3-benzothiazol-2-yl)-N-[[(3R)-oxolan-3-yl]methyl]pyrrolidine-1-carboxamide
CID 94124246
(2S)-2-(1,3-benzothiazol-2-yl)-N-(4,5-dimethyl-1,3-oxazol-2-yl)piperidine-1-carboxamide
CID 97201686
(2S)-2-(1,3-benzothiazol-2-yl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrrolidine-1-carboxamide
CID 129366387
2-(1,3-benzothiazol-2-yl)-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]pyrrolidine-1-carboxamide
CID 139003000

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpiperidine-1-carboxamide?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpiperidine-1-carboxamide (CID 87000038) is 2-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpiperidine-1-carboxamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpiperidine-1-carboxamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpiperidine-1-carboxamide is C#CCNC(=O)N1CCCCC1c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpiperidine-1-carboxamide?
The InChIKey is WMUFJFAHHFOMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-2-10-17-16(20)19-11-6-5-8-13(19)15-18-12-7-3-4-9-14(12)21-15/h1,3-4,7,9,13H,5-6,8,10-11H2,(H,17,20).
What are the key properties of 2-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpiperidine-1-carboxamide?
2-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpiperidine-1-carboxamide has a molecular weight of 299.40 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpiperidine-1-carboxamide is sourced from PubChem (CID 87000038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).