(5-nitro-2-phenoxyphenyl)-[(3S)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone

C21H19N3O4S — CID 99804472

IUPAC(5-nitro-2-phenoxyphenyl)-[(3S)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1Oc1ccccc1)N1CCC[C@H](c2nccs2)C1
InChIInChI=1S/C21H19N3O4S/c25-21(23-11-4-5-15(14-23)20-22-10-12-29-20)18-13-16(24(26)27)8-9-19(18)28-17-6-2-1-3-7-17/h1-3,6-10,12-13,15H,4-5,11,14H2/t15-/m0/s1
InChIKeyFFJSRSMUOSDWRA-HNNXBMFYSA-N
MW409.47 g/mol
LogP4.86
Rot. Bonds5

About (5-nitro-2-phenoxyphenyl)-[(3S)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone

(5-nitro-2-phenoxyphenyl)-[(3S)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone (PubChem CID 99804472) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is (5-nitro-2-phenoxyphenyl)-[(3S)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-nitro-2-phenoxyphenyl)-[(3S)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
PubChem CID99804472
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name(5-nitro-2-phenoxyphenyl)-[(3S)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1Oc1ccccc1)N1CCC[C@H](c2nccs2)C1
InChIInChI=1S/C21H19N3O4S/c25-21(23-11-4-5-15(14-23)20-22-10-12-29-20)18-13-16(24(26)27)8-9-19(18)28-17-6-2-1-3-7-17/h1-3,6-10,12-13,15H,4-5,11,14H2/t15-/m0/s1
InChIKeyFFJSRSMUOSDWRA-HNNXBMFYSA-N
XLogP4.86
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone;hydrochloride
CID 119484241
1-(5-nitro-2-phenoxybenzoyl)-N-phenylpiperidine-4-carboxamide
CID 52637096
2-[4-(5-nitro-2-phenoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 55759471
(5-nitro-2-phenoxyphenyl)-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]methanone
CID 97016309
[2-(4-methoxyphenoxy)-5-nitrophenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398826
(3-hydroxypiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 43393878
(1-benzylindol-3-yl)-[3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 56532971
[5-(naphthalen-2-yloxymethyl)furan-2-yl]-[3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 56579512
5-nitro-2-phenoxybenzoyl chloride
CID 21406549
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone
CID 55755521
(4-methylpyrimidin-5-yl)-[(3R)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 124553964
3-(1,3-thiazol-2-yl)azepane-1-carboxamide
CID 67258050

Frequently Asked Questions

What is the IUPAC name of (5-nitro-2-phenoxyphenyl)-[(3S)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone?
The IUPAC name of (5-nitro-2-phenoxyphenyl)-[(3S)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone (CID 99804472) is (5-nitro-2-phenoxyphenyl)-[(3S)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (5-nitro-2-phenoxyphenyl)-[(3S)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone?
The canonical SMILES for (5-nitro-2-phenoxyphenyl)-[(3S)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone is O=C(c1cc([N+](=O)[O-])ccc1Oc1ccccc1)N1CCC[C@H](c2nccs2)C1.
What is the InChIKey of (5-nitro-2-phenoxyphenyl)-[(3S)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone?
The InChIKey is FFJSRSMUOSDWRA-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c25-21(23-11-4-5-15(14-23)20-22-10-12-29-20)18-13-16(24(26)27)8-9-19(18)28-17-6-2-1-3-7-17/h1-3,6-10,12-13,15H,4-5,11,14H2/t15-/m0/s1.
What are the key properties of (5-nitro-2-phenoxyphenyl)-[(3S)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone?
(5-nitro-2-phenoxyphenyl)-[(3S)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone has a molecular weight of 409.47 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitro-2-phenoxyphenyl)-[(3S)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 99804472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).