N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[1-cyclopropylethyl-[(4-methoxyphenyl)methyl]amino]acetamide

C22H27N3O2S — CID 78825992

IUPACN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[1-cyclopropylethyl-[(4-methoxyphenyl)methyl]amino]acetamide
SMILESCOc1ccc(CN(CC(=O)Nc2sc(C)c(C)c2C#N)C(C)C2CC2)cc1
InChIInChI=1S/C22H27N3O2S/c1-14-16(3)28-22(20(14)11-23)24-21(26)13-25(15(2)18-7-8-18)12-17-5-9-19(27-4)10-6-17/h5-6,9-10,15,18H,7-8,12-13H2,1-4H3,(H,24,26)
InChIKeyQTDCZILKYHCKOQ-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.48
Rot. Bonds8

About N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[1-cyclopropylethyl-[(4-methoxyphenyl)methyl]amino]acetamide

N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[1-cyclopropylethyl-[(4-methoxyphenyl)methyl]amino]acetamide (PubChem CID 78825992) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[1-cyclopropylethyl-[(4-methoxyphenyl)methyl]amino]acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[1-cyclopropylethyl-[(4-methoxyphenyl)methyl]amino]acetamide
PubChem CID78825992
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[1-cyclopropylethyl-[(4-methoxyphenyl)methyl]amino]acetamide
SMILESCOc1ccc(CN(CC(=O)Nc2sc(C)c(C)c2C#N)C(C)C2CC2)cc1
InChIInChI=1S/C22H27N3O2S/c1-14-16(3)28-22(20(14)11-23)24-21(26)13-25(15(2)18-7-8-18)12-17-5-9-19(27-4)10-6-17/h5-6,9-10,15,18H,7-8,12-13H2,1-4H3,(H,24,26)
InChIKeyQTDCZILKYHCKOQ-UHFFFAOYSA-N
XLogP4.48
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[1-cyclopropylethyl-[(4-methoxyphenyl)methyl]amino]acetamide with MolForge

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Related Compounds

2-[[(1S)-1-cyclopropylethyl]-[(4-methoxyphenyl)methyl]amino]acetic acid
CID 100636955
2-[1-cyclopropylethyl-[(4-methoxyphenyl)methyl]amino]-N-(1-thiophen-2-ylethyl)acetamide
CID 78826008
2-[1-cyclopropylethyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 78825993
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(4-ethoxyphenyl)acetamide
CID 8720032
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(4-propan-2-ylphenyl)propanamide
CID 19590846
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834508
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-iodoacetamide
CID 64787572
N-(3-cyano-4,5-dimethylthiophen-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 16831911
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(4-methylphenoxy)propanamide
CID 108802801
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-phenylacetamide
CID 5199121
N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-hydroxypentanamide
CID 79193048
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetamide
CID 112804471

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[1-cyclopropylethyl-[(4-methoxyphenyl)methyl]amino]acetamide?
The IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[1-cyclopropylethyl-[(4-methoxyphenyl)methyl]amino]acetamide (CID 78825992) is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[1-cyclopropylethyl-[(4-methoxyphenyl)methyl]amino]acetamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[1-cyclopropylethyl-[(4-methoxyphenyl)methyl]amino]acetamide?
The canonical SMILES for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[1-cyclopropylethyl-[(4-methoxyphenyl)methyl]amino]acetamide is COc1ccc(CN(CC(=O)Nc2sc(C)c(C)c2C#N)C(C)C2CC2)cc1.
What is the InChIKey of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[1-cyclopropylethyl-[(4-methoxyphenyl)methyl]amino]acetamide?
The InChIKey is QTDCZILKYHCKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-14-16(3)28-22(20(14)11-23)24-21(26)13-25(15(2)18-7-8-18)12-17-5-9-19(27-4)10-6-17/h5-6,9-10,15,18H,7-8,12-13H2,1-4H3,(H,24,26).
What are the key properties of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[1-cyclopropylethyl-[(4-methoxyphenyl)methyl]amino]acetamide?
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[1-cyclopropylethyl-[(4-methoxyphenyl)methyl]amino]acetamide has a molecular weight of 397.54 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[1-cyclopropylethyl-[(4-methoxyphenyl)methyl]amino]acetamide is sourced from PubChem (CID 78825992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).