1-[(S)-(4-chloro-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine

C15H16ClN3O2S — CID 171290991

IUPAC1-[(S)-(4-chloro-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine
SMILESO=[N+]([O-])c1cc([C@@H](c2cccs2)N2CCNCC2)ccc1Cl
InChIInChI=1S/C15H16ClN3O2S/c16-12-4-3-11(10-13(12)19(20)21)15(14-2-1-9-22-14)18-7-5-17-6-8-18/h1-4,9-10,15,17H,5-8H2/t15-/m0/s1
InChIKeyUJONWSUVTQNHCJ-HNNXBMFYSA-N
MW337.83 g/mol
LogP3.30
Rot. Bonds4

About 1-[(S)-(4-chloro-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine

1-[(S)-(4-chloro-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine (PubChem CID 171290991) has the molecular formula C15H16ClN3O2S and a molecular weight of 337.83 g/mol. Its IUPAC name is 1-[(S)-(4-chloro-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine.

Molecular Properties

Compound Name1-[(S)-(4-chloro-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine
PubChem CID171290991
Molecular FormulaC15H16ClN3O2S
Molecular Weight337.83 g/mol
Exact Mass337.07
IUPAC Name1-[(S)-(4-chloro-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine
SMILESO=[N+]([O-])c1cc([C@@H](c2cccs2)N2CCNCC2)ccc1Cl
InChIInChI=1S/C15H16ClN3O2S/c16-12-4-3-11(10-13(12)19(20)21)15(14-2-1-9-22-14)18-7-5-17-6-8-18/h1-4,9-10,15,17H,5-8H2/t15-/m0/s1
InChIKeyUJONWSUVTQNHCJ-HNNXBMFYSA-N
XLogP3.30
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[(S)-(4-methyl-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171291404
1-[(R)-(5-nitrothiophen-3-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171284413
2-methoxy-6-nitro-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171292046
1-[(1R)-1-(4-chloro-3-nitrophenyl)-2-fluoroethyl]piperazine
CID 171278354
(R)-(4-chloro-3-nitrophenyl)-thiophen-2-ylmethanamine
CID 171225926
1-[(1S)-1-(4-chloro-3-nitrophenyl)prop-2-enyl]piperazine
CID 171278348
1-[(S)-(3,5-dichlorophenyl)-thiophen-2-ylmethyl]piperazine
CID 171288405
1-[(R)-(4-chlorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171281575
(2R)-2-(4-chloro-3-nitrophenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183496
1-[(R)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine
CID 171282444
1-[(S)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171295065
1-[(1S)-1-(4-chloro-3-nitrophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305349

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(4-chloro-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine?
The IUPAC name of 1-[(S)-(4-chloro-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine (CID 171290991) is 1-[(S)-(4-chloro-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine.
What is the SMILES notation for 1-[(S)-(4-chloro-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine?
The canonical SMILES for 1-[(S)-(4-chloro-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine is O=[N+]([O-])c1cc([C@@H](c2cccs2)N2CCNCC2)ccc1Cl.
What is the InChIKey of 1-[(S)-(4-chloro-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine?
The InChIKey is UJONWSUVTQNHCJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H16ClN3O2S/c16-12-4-3-11(10-13(12)19(20)21)15(14-2-1-9-22-14)18-7-5-17-6-8-18/h1-4,9-10,15,17H,5-8H2/t15-/m0/s1.
What are the key properties of 1-[(S)-(4-chloro-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine?
1-[(S)-(4-chloro-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine has a molecular weight of 337.83 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(4-chloro-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine is sourced from PubChem (CID 171290991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).