N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

C14H11Cl2N5O3S2 — CID 27831989

IUPACN-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2nc(-c3cc(Cl)sc3Cl)cs2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H11Cl2N5O3S2/c1-6-12(21(23)24)7(2)20(19-6)4-11(22)18-14-17-9(5-25-14)8-3-10(15)26-13(8)16/h3,5H,4H2,1-2H3,(H,17,18,22)
InChIKeyMGWWBGXBIDRNSD-UHFFFAOYSA-N
MW432.31 g/mol
LogP4.54
Rot. Bonds5

About N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 27831989) has the molecular formula C14H11Cl2N5O3S2 and a molecular weight of 432.31 g/mol. Its IUPAC name is N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
PubChem CID27831989
Molecular FormulaC14H11Cl2N5O3S2
Molecular Weight432.31 g/mol
Exact Mass430.97
IUPAC NameN-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2nc(-c3cc(Cl)sc3Cl)cs2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H11Cl2N5O3S2/c1-6-12(21(23)24)7(2)20(19-6)4-11(22)18-14-17-9(5-25-14)8-3-10(15)26-13(8)16/h3,5H,4H2,1-2H3,(H,17,18,22)
InChIKeyMGWWBGXBIDRNSD-UHFFFAOYSA-N
XLogP4.54
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 54.54
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

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 2528589
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)acetamide
CID 41163718
2-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetamide
CID 16962062
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 55811361
N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]pentanamide
CID 4145582
N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide
CID 41151831
N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 55396420
N-(2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 7277807
N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-2-phenylsulfanylacetamide
CID 8609952
N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 18587027
N-(4-bromo-2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 29457248
N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4805815

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (CID 27831989) is N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is Cc1nn(CC(=O)Nc2nc(-c3cc(Cl)sc3Cl)cs2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is MGWWBGXBIDRNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N5O3S2/c1-6-12(21(23)24)7(2)20(19-6)4-11(22)18-14-17-9(5-25-14)8-3-10(15)26-13(8)16/h3,5H,4H2,1-2H3,(H,17,18,22).
What are the key properties of N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 432.31 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 27831989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).