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

C17H17N5O3S — CID 133406211

IUPAC[4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
SMILESCc1nc(CNc2ccc(C(=O)c3nccn3C)cc2[N+](=O)[O-])c(C)s1
InChIInChI=1S/C17H17N5O3S/c1-10-14(20-11(2)26-10)9-19-13-5-4-12(8-15(13)22(24)25)16(23)17-18-6-7-21(17)3/h4-8,19H,9H2,1-3H3
InChIKeyCFPRZVFZKIJXAC-UHFFFAOYSA-N
MW371.42 g/mol
LogP3.24
Rot. Bonds6

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

[4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone (PubChem CID 133406211) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is [4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone.

Molecular Properties

Compound Name[4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
PubChem CID133406211
Molecular FormulaC17H17N5O3S
Molecular Weight371.42 g/mol
Exact Mass371.11
IUPAC Name[4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
SMILESCc1nc(CNc2ccc(C(=O)c3nccn3C)cc2[N+](=O)[O-])c(C)s1
InChIInChI=1S/C17H17N5O3S/c1-10-14(20-11(2)26-10)9-19-13-5-4-12(8-15(13)22(24)25)16(23)17-18-6-7-21(17)3/h4-8,19H,9H2,1-3H3
InChIKeyCFPRZVFZKIJXAC-UHFFFAOYSA-N
XLogP3.24
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.24
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-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133405666
(1-methylimidazol-2-yl)-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-3-nitrophenyl]methanone
CID 133287029
4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitro-N-propan-2-ylbenzamide
CID 133406230
[4-[[4-(difluoromethyl)phenyl]methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133474773
[4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133406075
N-(2-chloro-4-methylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)-2-nitroanilino]acetamide
CID 133305888
(1-methylimidazol-2-yl)-[3-nitro-4-[2-(quinolin-2-ylamino)ethylamino]phenyl]methanone
CID 133309783
[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 [4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone?
The IUPAC name of [4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone (CID 133406211) is [4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone.
What is the SMILES notation for [4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone?
The canonical SMILES for [4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone is Cc1nc(CNc2ccc(C(=O)c3nccn3C)cc2[N+](=O)[O-])c(C)s1.
What is the InChIKey of [4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone?
The InChIKey is CFPRZVFZKIJXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S/c1-10-14(20-11(2)26-10)9-19-13-5-4-12(8-15(13)22(24)25)16(23)17-18-6-7-21(17)3/h4-8,19H,9H2,1-3H3.
What are the key properties of [4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone?
[4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone has a molecular weight of 371.42 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone is sourced from PubChem (CID 133406211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).