(4-amino-3-nitrophenyl)-[4-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl]methanone

C15H19N5O3S — CID 95783932

IUPAC(4-amino-3-nitrophenyl)-[4-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl]methanone
SMILESC[C@@H]1CN=C(N2CCN(C(=O)c3ccc(N)c([N+](=O)[O-])c3)CC2)S1
InChIInChI=1S/C15H19N5O3S/c1-10-9-17-15(24-10)19-6-4-18(5-7-19)14(21)11-2-3-12(16)13(8-11)20(22)23/h2-3,8,10H,4-7,9,16H2,1H3/t10-/m1/s1
InChIKeyHZBNTDZPDPYIJN-SNVBAGLBSA-N
MW349.42 g/mol
LogP1.43
Rot. Bonds2

About (4-amino-3-nitrophenyl)-[4-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl]methanone

(4-amino-3-nitrophenyl)-[4-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl]methanone (PubChem CID 95783932) has the molecular formula C15H19N5O3S and a molecular weight of 349.42 g/mol. Its IUPAC name is (4-amino-3-nitrophenyl)-[4-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-amino-3-nitrophenyl)-[4-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl]methanone
PubChem CID95783932
Molecular FormulaC15H19N5O3S
Molecular Weight349.42 g/mol
Exact Mass349.12
IUPAC Name(4-amino-3-nitrophenyl)-[4-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl]methanone
SMILESC[C@@H]1CN=C(N2CCN(C(=O)c3ccc(N)c([N+](=O)[O-])c3)CC2)S1
InChIInChI=1S/C15H19N5O3S/c1-10-9-17-15(24-10)19-6-4-18(5-7-19)14(21)11-2-3-12(16)13(8-11)20(22)23/h2-3,8,10H,4-7,9,16H2,1H3/t10-/m1/s1
InChIKeyHZBNTDZPDPYIJN-SNVBAGLBSA-N
XLogP1.43
TPSA105.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-amino-3-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone
CID 115611717
(4-amino-3-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 60635046
(4-amino-3-nitrophenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42023025
(4-amino-3-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106673724
(4-amino-3-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574291
(4-amino-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 47102376
(4-amino-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 62153181
(4-amino-3-nitrophenyl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120571762
(3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 59139090
(4-amino-3-nitrophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 38665066
methyl (3S)-1-(4-amino-3-nitrobenzoyl)piperidine-3-carboxylate
CID 119109507
[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 27231943

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-nitrophenyl)-[4-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (4-amino-3-nitrophenyl)-[4-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl]methanone (CID 95783932) is (4-amino-3-nitrophenyl)-[4-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-amino-3-nitrophenyl)-[4-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (4-amino-3-nitrophenyl)-[4-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl]methanone is C[C@@H]1CN=C(N2CCN(C(=O)c3ccc(N)c([N+](=O)[O-])c3)CC2)S1.
What is the InChIKey of (4-amino-3-nitrophenyl)-[4-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl]methanone?
The InChIKey is HZBNTDZPDPYIJN-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H19N5O3S/c1-10-9-17-15(24-10)19-6-4-18(5-7-19)14(21)11-2-3-12(16)13(8-11)20(22)23/h2-3,8,10H,4-7,9,16H2,1H3/t10-/m1/s1.
What are the key properties of (4-amino-3-nitrophenyl)-[4-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl]methanone?
(4-amino-3-nitrophenyl)-[4-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl]methanone has a molecular weight of 349.42 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-nitrophenyl)-[4-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 95783932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).