[5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone

C17H20N4O3S — CID 133406117

IUPAC[5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESCc1nc(CNc2ccc([N+](=O)[O-])c(C(=O)N3CCCC3)c2)c(C)s1
InChIInChI=1S/C17H20N4O3S/c1-11-15(19-12(2)25-11)10-18-13-5-6-16(21(23)24)14(9-13)17(22)20-7-3-4-8-20/h5-6,9,18H,3-4,7-8,10H2,1-2H3
InChIKeyJDJHTZSPHGLJBQ-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.52
Rot. Bonds5

About [5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone

[5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone (PubChem CID 133406117) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is [5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
PubChem CID133406117
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name[5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESCc1nc(CNc2ccc([N+](=O)[O-])c(C(=O)N3CCCC3)c2)c(C)s1
InChIInChI=1S/C17H20N4O3S/c1-11-15(19-12(2)25-11)10-18-13-5-6-16(21(23)24)14(9-13)17(22)20-7-3-4-8-20/h5-6,9,18H,3-4,7-8,10H2,1-2H3
InChIKeyJDJHTZSPHGLJBQ-UHFFFAOYSA-N
XLogP3.52
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
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

methyl 5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoate
CID 133406078
[5-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133287037
[5-[(4-methylsulfanylphenyl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133272125
(5-hydrazinyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 62236403
[4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133406075
[2-nitro-5-[(2-piperidin-1-ylphenyl)methylamino]phenyl]-pyrrolidin-1-ylmethanone
CID 133439744
4-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid
CID 122058639
(5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 65463039
[5-(cyclopentylamino)-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 51087984
(2S)-4-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]pentanoic acid
CID 122050224
(2S)-3-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid
CID 122049615
[5-[2-(6-fluoro-1H-benzimidazol-2-yl)ethylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133378519

Frequently Asked Questions

What is the IUPAC name of [5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone (CID 133406117) is [5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone is Cc1nc(CNc2ccc([N+](=O)[O-])c(C(=O)N3CCCC3)c2)c(C)s1.
What is the InChIKey of [5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is JDJHTZSPHGLJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-11-15(19-12(2)25-11)10-18-13-5-6-16(21(23)24)14(9-13)17(22)20-7-3-4-8-20/h5-6,9,18H,3-4,7-8,10H2,1-2H3.
What are the key properties of [5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
[5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 360.44 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 133406117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).