4-[4-(1,3-benzothiazol-7-yl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperidine-1-carboxamide

C24H20N4OS2 — CID 167101825

IUPAC4-[4-(1,3-benzothiazol-7-yl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperidine-1-carboxamide
SMILESC#Cc1nc(NC(=O)N2CCC(c3ccc(-c4cccc5ncsc45)cc3)CC2)cs1
InChIInChI=1S/C24H20N4OS2/c1-2-22-26-21(14-30-22)27-24(29)28-12-10-17(11-13-28)16-6-8-18(9-7-16)19-4-3-5-20-23(19)31-15-25-20/h1,3-9,14-15,17H,10-13H2,(H,27,29)
InChIKeyKPJNYEUECRQBAO-UHFFFAOYSA-N
MW444.59 g/mol
LogP5.81
Rot. Bonds3

About 4-[4-(1,3-benzothiazol-7-yl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperidine-1-carboxamide

4-[4-(1,3-benzothiazol-7-yl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperidine-1-carboxamide (PubChem CID 167101825) has the molecular formula C24H20N4OS2 and a molecular weight of 444.59 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-7-yl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-7-yl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperidine-1-carboxamide
PubChem CID167101825
Molecular FormulaC24H20N4OS2
Molecular Weight444.59 g/mol
Exact Mass444.11
IUPAC Name4-[4-(1,3-benzothiazol-7-yl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperidine-1-carboxamide
SMILESC#Cc1nc(NC(=O)N2CCC(c3ccc(-c4cccc5ncsc45)cc3)CC2)cs1
InChIInChI=1S/C24H20N4OS2/c1-2-22-26-21(14-30-22)27-24(29)28-12-10-17(11-13-28)16-6-8-18(9-7-16)19-4-3-5-20-23(19)31-15-25-20/h1,3-9,14-15,17H,10-13H2,(H,27,29)
InChIKeyKPJNYEUECRQBAO-UHFFFAOYSA-N
XLogP5.81
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.59
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-[4-(1,3-benzothiazol-7-yl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)-3-(hydroxymethyl)piperazine-1-carboxamide
CID 167101757
4-[4-(2-cyanophenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide
CID 167101408
N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]phenyl]piperazine-1-carboxamide
CID 169223172
1-[[4-[2-(3,3-difluoroazetidin-1-yl)quinazolin-5-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101818
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(1-methylpiperidin-3-yl)phenyl]ethyl]urea
CID 174219660
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[2-(2-hydroxyethoxy)-4-oxo-3H-quinazolin-5-yl]phenyl]methyl]urea
CID 167101369
N-(2-methylpyrimidin-4-yl)-4-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 166236139
4-phenyl-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide
CID 51119005
4-cyclobutyl-N-(5-cyclobutyl-2-pyridinyl)-4-hydroxypiperidine-1-carboxamide
CID 154779655
[6-(2-chlorophenyl)-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone
CID 58211293
N-(4-hydroxyphenyl)-4-(4-methoxyphenyl)piperidine-1-carboxamide
CID 71166547
4-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-N-pyrazin-2-ylpiperidine-1-carboxamide
CID 68778670

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-7-yl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperidine-1-carboxamide?
The IUPAC name of 4-[4-(1,3-benzothiazol-7-yl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperidine-1-carboxamide (CID 167101825) is 4-[4-(1,3-benzothiazol-7-yl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-7-yl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperidine-1-carboxamide?
The canonical SMILES for 4-[4-(1,3-benzothiazol-7-yl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperidine-1-carboxamide is C#Cc1nc(NC(=O)N2CCC(c3ccc(-c4cccc5ncsc45)cc3)CC2)cs1.
What is the InChIKey of 4-[4-(1,3-benzothiazol-7-yl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperidine-1-carboxamide?
The InChIKey is KPJNYEUECRQBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4OS2/c1-2-22-26-21(14-30-22)27-24(29)28-12-10-17(11-13-28)16-6-8-18(9-7-16)19-4-3-5-20-23(19)31-15-25-20/h1,3-9,14-15,17H,10-13H2,(H,27,29).
What are the key properties of 4-[4-(1,3-benzothiazol-7-yl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperidine-1-carboxamide?
4-[4-(1,3-benzothiazol-7-yl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperidine-1-carboxamide has a molecular weight of 444.59 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzothiazol-7-yl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperidine-1-carboxamide is sourced from PubChem (CID 167101825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).