N-(1,2-benzothiazol-5-yl)-1-prop-2-ynylpiperidine-4-carboxamide

C16H17N3OS — CID 75511056

IUPACN-(1,2-benzothiazol-5-yl)-1-prop-2-ynylpiperidine-4-carboxamide
SMILESC#CCN1CCC(C(=O)Nc2ccc3sncc3c2)CC1
InChIInChI=1S/C16H17N3OS/c1-2-7-19-8-5-12(6-9-19)16(20)18-14-3-4-15-13(10-14)11-17-21-15/h1,3-4,10-12H,5-9H2,(H,18,20)
InChIKeyHGMZCEGEKRQOAF-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.58
Rot. Bonds3

About N-(1,2-benzothiazol-5-yl)-1-prop-2-ynylpiperidine-4-carboxamide

N-(1,2-benzothiazol-5-yl)-1-prop-2-ynylpiperidine-4-carboxamide (PubChem CID 75511056) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is N-(1,2-benzothiazol-5-yl)-1-prop-2-ynylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,2-benzothiazol-5-yl)-1-prop-2-ynylpiperidine-4-carboxamide
PubChem CID75511056
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC NameN-(1,2-benzothiazol-5-yl)-1-prop-2-ynylpiperidine-4-carboxamide
SMILESC#CCN1CCC(C(=O)Nc2ccc3sncc3c2)CC1
InChIInChI=1S/C16H17N3OS/c1-2-7-19-8-5-12(6-9-19)16(20)18-14-3-4-15-13(10-14)11-17-21-15/h1,3-4,10-12H,5-9H2,(H,18,20)
InChIKeyHGMZCEGEKRQOAF-UHFFFAOYSA-N
XLogP2.58
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,2-benzothiazol-5-yl)cyclohexanecarboxamide
CID 99825276
tert-butyl 3-(1,2-benzothiazol-5-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 174379920
(3S)-N-(1,2-benzothiazol-5-yl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 125048783
(3R)-N-(1,2-benzothiazol-5-yl)-1-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 100777636
N-(3-chloro-4-fluorophenyl)-1-prop-2-ynylpiperidine-4-carboxamide
CID 71938113
(3R)-N-(1,2-benzothiazol-5-yl)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 100778359
2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzothiazol-5-yl)carbamate
CID 54554945
2-[4-(4-iodobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzothiazol-5-yl)carbamate
CID 54324228
N-(1,2-benzothiazol-5-yl)-2-pyridin-4-ylacetamide
CID 99830867
1-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-(3,4-dichlorophenyl)piperidine-4-carboxamide
CID 16909974
(3R)-N-(1,2-benzothiazol-5-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 100800625
N-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-1-prop-2-ynylpiperidine-4-carboxamide
CID 86802269

Frequently Asked Questions

What is the IUPAC name of N-(1,2-benzothiazol-5-yl)-1-prop-2-ynylpiperidine-4-carboxamide?
The IUPAC name of N-(1,2-benzothiazol-5-yl)-1-prop-2-ynylpiperidine-4-carboxamide (CID 75511056) is N-(1,2-benzothiazol-5-yl)-1-prop-2-ynylpiperidine-4-carboxamide.
What is the SMILES notation for N-(1,2-benzothiazol-5-yl)-1-prop-2-ynylpiperidine-4-carboxamide?
The canonical SMILES for N-(1,2-benzothiazol-5-yl)-1-prop-2-ynylpiperidine-4-carboxamide is C#CCN1CCC(C(=O)Nc2ccc3sncc3c2)CC1.
What is the InChIKey of N-(1,2-benzothiazol-5-yl)-1-prop-2-ynylpiperidine-4-carboxamide?
The InChIKey is HGMZCEGEKRQOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-2-7-19-8-5-12(6-9-19)16(20)18-14-3-4-15-13(10-14)11-17-21-15/h1,3-4,10-12H,5-9H2,(H,18,20).
What are the key properties of N-(1,2-benzothiazol-5-yl)-1-prop-2-ynylpiperidine-4-carboxamide?
N-(1,2-benzothiazol-5-yl)-1-prop-2-ynylpiperidine-4-carboxamide has a molecular weight of 299.40 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-benzothiazol-5-yl)-1-prop-2-ynylpiperidine-4-carboxamide is sourced from PubChem (CID 75511056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).