N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide

C17H19N5O3S — CID 2980490

IUPACN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide
SMILESCc1nn(CCCC(=O)Nc2sc3c(c2C#N)CCC3)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H19N5O3S/c1-10-16(22(24)25)11(2)21(20-10)8-4-7-15(23)19-17-13(9-18)12-5-3-6-14(12)26-17/h3-8H2,1-2H3,(H,19,23)
InChIKeyNFYSMBFHGLLEEH-UHFFFAOYSA-N
MW373.44 g/mol
LogP3.25
Rot. Bonds6

About N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide (PubChem CID 2980490) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide
PubChem CID2980490
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide
SMILESCc1nn(CCCC(=O)Nc2sc3c(c2C#N)CCC3)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H19N5O3S/c1-10-16(22(24)25)11(2)21(20-10)8-4-7-15(23)19-17-13(9-18)12-5-3-6-14(12)26-17/h3-8H2,1-2H3,(H,19,23)
InChIKeyNFYSMBFHGLLEEH-UHFFFAOYSA-N
XLogP3.25
TPSA113.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)butanamide
CID 2978490
propan-2-yl 2-[4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2068191
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 2982092
propyl 2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19557749
methyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 996301
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
propan-2-yl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3669792
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hexanamide
CID 4134135
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)heptanamide
CID 3334122
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]acetamide
CID 22196535
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(4-nitroimidazol-1-yl)acetamide
CID 39030507
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(4-nitrophenyl)acetamide
CID 4081891

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide (CID 2980490) is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide is Cc1nn(CCCC(=O)Nc2sc3c(c2C#N)CCC3)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
The InChIKey is NFYSMBFHGLLEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S/c1-10-16(22(24)25)11(2)21(20-10)8-4-7-15(23)19-17-13(9-18)12-5-3-6-14(12)26-17/h3-8H2,1-2H3,(H,19,23).
What are the key properties of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide has a molecular weight of 373.44 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 2980490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).