2-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide

C21H23FN2O3S — CID 9298853

IUPAC2-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
SMILESCOc1ccc(CN(C(=O)CSCC(=O)Nc2ccc(F)cc2)C2CC2)cc1
InChIInChI=1S/C21H23FN2O3S/c1-27-19-10-2-15(3-11-19)12-24(18-8-9-18)21(26)14-28-13-20(25)23-17-6-4-16(22)5-7-17/h2-7,10-11,18H,8-9,12-14H2,1H3,(H,23,25)
InChIKeyDRWRYXYKLFSLBB-UHFFFAOYSA-N
MW402.49 g/mol
LogP3.70
Rot. Bonds9

About 2-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide

2-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide (PubChem CID 9298853) has the molecular formula C21H23FN2O3S and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
PubChem CID9298853
Molecular FormulaC21H23FN2O3S
Molecular Weight402.49 g/mol
Exact Mass402.14
IUPAC Name2-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
SMILESCOc1ccc(CN(C(=O)CSCC(=O)Nc2ccc(F)cc2)C2CC2)cc1
InChIInChI=1S/C21H23FN2O3S/c1-27-19-10-2-15(3-11-19)12-24(18-8-9-18)21(26)14-28-13-20(25)23-17-6-4-16(22)5-7-17/h2-7,10-11,18H,8-9,12-14H2,1H3,(H,23,25)
InChIKeyDRWRYXYKLFSLBB-UHFFFAOYSA-N
XLogP3.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(2-fluorophenyl)acetamide
CID 9298858
1-cyclopropyl-1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)urea
CID 30938797
2-(4-acetamidophenyl)sulfanyl-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 51206705
2-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 31214668
2-[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 31306223
N-(4-fluorophenyl)-2-[2-[2-(4-methoxyphenoxy)ethyl-methylamino]-2-oxoethyl]sulfanylacetamide
CID 55364369
2-tert-butylsulfanyl-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 134052775
N-(4-chlorophenyl)-2-[[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-methylamino]acetamide
CID 8816106
2-[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 25104686
2-[2-[(2,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 55328911
N-cyclopropyl-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 9298644
N-cyclopropyl-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 37283614

Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide (CID 9298853) is 2-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide is COc1ccc(CN(C(=O)CSCC(=O)Nc2ccc(F)cc2)C2CC2)cc1.
What is the InChIKey of 2-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide?
The InChIKey is DRWRYXYKLFSLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3S/c1-27-19-10-2-15(3-11-19)12-24(18-8-9-18)21(26)14-28-13-20(25)23-17-6-4-16(22)5-7-17/h2-7,10-11,18H,8-9,12-14H2,1H3,(H,23,25).
What are the key properties of 2-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide?
2-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide has a molecular weight of 402.49 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 9298853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).