2-(1-chloropiperidin-4-yl)-4-(4-nitrophenyl)-4,5-dihydro-1,3-thiazole

C14H16ClN3O2S — CID 87085113

IUPAC2-(1-chloropiperidin-4-yl)-4-(4-nitrophenyl)-4,5-dihydro-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(C2CSC(C3CCN(Cl)CC3)=N2)cc1
InChIInChI=1S/C14H16ClN3O2S/c15-17-7-5-11(6-8-17)14-16-13(9-21-14)10-1-3-12(4-2-10)18(19)20/h1-4,11,13H,5-9H2
InChIKeyYXDNELJFYDJPFY-UHFFFAOYSA-N
MW325.82 g/mol
LogP3.65
Rot. Bonds3

About 2-(1-chloropiperidin-4-yl)-4-(4-nitrophenyl)-4,5-dihydro-1,3-thiazole

2-(1-chloropiperidin-4-yl)-4-(4-nitrophenyl)-4,5-dihydro-1,3-thiazole (PubChem CID 87085113) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is 2-(1-chloropiperidin-4-yl)-4-(4-nitrophenyl)-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name2-(1-chloropiperidin-4-yl)-4-(4-nitrophenyl)-4,5-dihydro-1,3-thiazole
PubChem CID87085113
Molecular FormulaC14H16ClN3O2S
Molecular Weight325.82 g/mol
Exact Mass325.07
IUPAC Name2-(1-chloropiperidin-4-yl)-4-(4-nitrophenyl)-4,5-dihydro-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(C2CSC(C3CCN(Cl)CC3)=N2)cc1
InChIInChI=1S/C14H16ClN3O2S/c15-17-7-5-11(6-8-17)14-16-13(9-21-14)10-1-3-12(4-2-10)18(19)20/h1-4,11,13H,5-9H2
InChIKeyYXDNELJFYDJPFY-UHFFFAOYSA-N
XLogP3.65
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-nitrophenyl)-1-sulfanylpiperidine
CID 175488056
4-(4-nitrophenyl)-1-(1H-pyrazol-4-yl)piperidine
CID 154678488
4-(4-nitrophenyl)azetidin-2-one
CID 55255418
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
2-(4-nitrophenyl)cyclohexan-1-amine
CID 82242146
1-(2-chloro-4-nitrophenyl)-4-phenylpiperidine
CID 13176085
(2-chloro-5-nitrophenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone
CID 90522385
1-cyclohex-3-en-1-yl-4-nitrobenzene
CID 59994616
1-(4-nitrophenyl)piperidin-4-amine
CID 12050747
4-(1-methylpyrazol-4-yl)-1-(4-nitrophenyl)piperidine
CID 133300632
1-[(2R,3R)-3-(4-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone
CID 788157
1-[(2S)-2-(4-nitrophenyl)-1,3-oxazolidin-3-yl]ethanone
CID 743174

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloropiperidin-4-yl)-4-(4-nitrophenyl)-4,5-dihydro-1,3-thiazole?
The IUPAC name of 2-(1-chloropiperidin-4-yl)-4-(4-nitrophenyl)-4,5-dihydro-1,3-thiazole (CID 87085113) is 2-(1-chloropiperidin-4-yl)-4-(4-nitrophenyl)-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for 2-(1-chloropiperidin-4-yl)-4-(4-nitrophenyl)-4,5-dihydro-1,3-thiazole?
The canonical SMILES for 2-(1-chloropiperidin-4-yl)-4-(4-nitrophenyl)-4,5-dihydro-1,3-thiazole is O=[N+]([O-])c1ccc(C2CSC(C3CCN(Cl)CC3)=N2)cc1.
What is the InChIKey of 2-(1-chloropiperidin-4-yl)-4-(4-nitrophenyl)-4,5-dihydro-1,3-thiazole?
The InChIKey is YXDNELJFYDJPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S/c15-17-7-5-11(6-8-17)14-16-13(9-21-14)10-1-3-12(4-2-10)18(19)20/h1-4,11,13H,5-9H2.
What are the key properties of 2-(1-chloropiperidin-4-yl)-4-(4-nitrophenyl)-4,5-dihydro-1,3-thiazole?
2-(1-chloropiperidin-4-yl)-4-(4-nitrophenyl)-4,5-dihydro-1,3-thiazole has a molecular weight of 325.82 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloropiperidin-4-yl)-4-(4-nitrophenyl)-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 87085113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).