N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide

C22H25N5OS — CID 78826535

IUPACN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)CC(=O)Nc1sc(C)c(C)c1C#N
InChIInChI=1S/C22H25N5OS/c1-14-17(4)29-22(19(14)11-23)24-21(28)13-26(5)12-20-15(2)25-27(16(20)3)18-9-7-6-8-10-18/h6-10H,12-13H2,1-5H3,(H,24,28)
InChIKeyBIDIHNVBVFCREC-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.11
Rot. Bonds6

About N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide

N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide (PubChem CID 78826535) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide
PubChem CID78826535
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)CC(=O)Nc1sc(C)c(C)c1C#N
InChIInChI=1S/C22H25N5OS/c1-14-17(4)29-22(19(14)11-23)24-21(28)13-26(5)12-20-15(2)25-27(16(20)3)18-9-7-6-8-10-18/h6-10H,12-13H2,1-5H3,(H,24,28)
InChIKeyBIDIHNVBVFCREC-UHFFFAOYSA-N
XLogP4.11
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-acetylphenyl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide
CID 9436790
N-(2-acetylphenyl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide
CID 9436860
N-(1-adamantyl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide
CID 9436690
ethyl 2-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetyl]amino]benzoate
CID 9436792
N-(2-benzylphenyl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide
CID 17413370
2-[[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-methylamino]-N-(2-ethylphenyl)acetamide
CID 78821213
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-(ethylcarbamoyl)acetamide
CID 9436864
N-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide
CID 9436848
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-phenylacetamide
CID 5199121
3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 39973520
2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 8712451
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide
CID 78817255

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide?
The IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide (CID 78826535) is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide?
The canonical SMILES for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide is Cc1nn(-c2ccccc2)c(C)c1CN(C)CC(=O)Nc1sc(C)c(C)c1C#N.
What is the InChIKey of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide?
The InChIKey is BIDIHNVBVFCREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-14-17(4)29-22(19(14)11-23)24-21(28)13-26(5)12-20-15(2)25-27(16(20)3)18-9-7-6-8-10-18/h6-10H,12-13H2,1-5H3,(H,24,28).
What are the key properties of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide?
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide has a molecular weight of 407.54 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide is sourced from PubChem (CID 78826535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).