(1-methylimidazol-2-yl)-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-3-nitrophenyl]methanone

C22H19N5O3S — CID 133287029

IUPAC(1-methylimidazol-2-yl)-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-3-nitrophenyl]methanone
SMILESCc1nc(-c2ccccc2)sc1CNc1ccc(C(=O)c2nccn2C)cc1[N+](=O)[O-]
InChIInChI=1S/C22H19N5O3S/c1-14-19(31-22(25-14)15-6-4-3-5-7-15)13-24-17-9-8-16(12-18(17)27(29)30)20(28)21-23-10-11-26(21)2/h3-12,24H,13H2,1-2H3
InChIKeyRUYMXLPCXMBLGY-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.60
Rot. Bonds7

About (1-methylimidazol-2-yl)-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-3-nitrophenyl]methanone

(1-methylimidazol-2-yl)-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-3-nitrophenyl]methanone (PubChem CID 133287029) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is (1-methylimidazol-2-yl)-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-3-nitrophenyl]methanone.

Molecular Properties

Compound Name(1-methylimidazol-2-yl)-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-3-nitrophenyl]methanone
PubChem CID133287029
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC Name(1-methylimidazol-2-yl)-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-3-nitrophenyl]methanone
SMILESCc1nc(-c2ccccc2)sc1CNc1ccc(C(=O)c2nccn2C)cc1[N+](=O)[O-]
InChIInChI=1S/C22H19N5O3S/c1-14-19(31-22(25-14)15-6-4-3-5-7-15)13-24-17-9-8-16(12-18(17)27(29)30)20(28)21-23-10-11-26(21)2/h3-12,24H,13H2,1-2H3
InChIKeyRUYMXLPCXMBLGY-UHFFFAOYSA-N
XLogP4.60
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133406211
[4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133405666
[4-[[4-(difluoromethyl)phenyl]methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133474773
(1-methylimidazol-2-yl)-[3-nitro-4-[2-(quinolin-2-ylamino)ethylamino]phenyl]methanone
CID 133309783
[4-[(1-benzylpyrazol-3-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133301641
N-(2-chloro-4-methylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)-2-nitroanilino]acetamide
CID 133305888
4-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-amine
CID 133329195
[4-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133308205
[4-[(2-cyclopentyl-2-hydroxyethyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133307003
(1-methylimidazol-2-yl)-[4-[(1-methylpyrrolidin-2-yl)methylamino]-3-nitrophenyl]methanone
CID 133305440
(1-methylimidazol-2-yl)-[4-[(1-methylpiperidin-3-yl)methylamino]-3-nitrophenyl]methanone
CID 133301921
[4-[4-(2-hydroxyethoxy)anilino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133310922

Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-2-yl)-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-3-nitrophenyl]methanone?
The IUPAC name of (1-methylimidazol-2-yl)-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-3-nitrophenyl]methanone (CID 133287029) is (1-methylimidazol-2-yl)-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-3-nitrophenyl]methanone.
What is the SMILES notation for (1-methylimidazol-2-yl)-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-3-nitrophenyl]methanone?
The canonical SMILES for (1-methylimidazol-2-yl)-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-3-nitrophenyl]methanone is Cc1nc(-c2ccccc2)sc1CNc1ccc(C(=O)c2nccn2C)cc1[N+](=O)[O-].
What is the InChIKey of (1-methylimidazol-2-yl)-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-3-nitrophenyl]methanone?
The InChIKey is RUYMXLPCXMBLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S/c1-14-19(31-22(25-14)15-6-4-3-5-7-15)13-24-17-9-8-16(12-18(17)27(29)30)20(28)21-23-10-11-26(21)2/h3-12,24H,13H2,1-2H3.
What are the key properties of (1-methylimidazol-2-yl)-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-3-nitrophenyl]methanone?
(1-methylimidazol-2-yl)-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-3-nitrophenyl]methanone has a molecular weight of 433.49 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-2-yl)-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-3-nitrophenyl]methanone is sourced from PubChem (CID 133287029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).