N-[4-(difluoromethylsulfanyl)phenyl]-2-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]propanamide

C20H30F2N4O2S — CID 42926214

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-2-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]propanamide
SMILESCC(C)CNC(=O)CN1CCN(C(C)C(=O)Nc2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C20H30F2N4O2S/c1-14(2)12-23-18(27)13-25-8-10-26(11-9-25)15(3)19(28)24-16-4-6-17(7-5-16)29-20(21)22/h4-7,14-15,20H,8-13H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyHAUSFKXPXRIPED-UHFFFAOYSA-N
MW428.55 g/mol
LogP2.72
Rot. Bonds9

About N-[4-(difluoromethylsulfanyl)phenyl]-2-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]propanamide

N-[4-(difluoromethylsulfanyl)phenyl]-2-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]propanamide (PubChem CID 42926214) has the molecular formula C20H30F2N4O2S and a molecular weight of 428.55 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-2-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-2-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]propanamide
PubChem CID42926214
Molecular FormulaC20H30F2N4O2S
Molecular Weight428.55 g/mol
Exact Mass428.21
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-2-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]propanamide
SMILESCC(C)CNC(=O)CN1CCN(C(C)C(=O)Nc2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C20H30F2N4O2S/c1-14(2)12-23-18(27)13-25-8-10-26(11-9-25)15(3)19(28)24-16-4-6-17(7-5-16)29-20(21)22/h4-7,14-15,20H,8-13H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyHAUSFKXPXRIPED-UHFFFAOYSA-N
XLogP2.72
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 9435992
(2R)-N-(4-fluorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]propanamide
CID 8774104
N-(4-methoxyphenyl)-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide
CID 55470324
(2R)-2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 8774532
(2R)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 30736100
(2R)-2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-N-(4-ethylphenyl)propanamide
CID 8774372
2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-N-(4-chlorophenyl)propanamide
CID 43030846
2-[2-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]propanoylamino]thiophene-3-carboxamide
CID 18286430
(2S)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-N-(4-methylphenyl)propanamide
CID 30739585
(2S)-N-(4-bromophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 30998316
N-(2-methylpropyl)-2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]acetamide
CID 9435405
2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-N-(4-ethylphenyl)propanamide
CID 17446120

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]propanamide?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]propanamide (CID 42926214) is N-[4-(difluoromethylsulfanyl)phenyl]-2-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]propanamide.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-2-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]propanamide?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-2-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]propanamide is CC(C)CNC(=O)CN1CCN(C(C)C(=O)Nc2ccc(SC(F)F)cc2)CC1.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-2-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]propanamide?
The InChIKey is HAUSFKXPXRIPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2N4O2S/c1-14(2)12-23-18(27)13-25-8-10-26(11-9-25)15(3)19(28)24-16-4-6-17(7-5-16)29-20(21)22/h4-7,14-15,20H,8-13H2,1-3H3,(H,23,27)(H,24,28).
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-2-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]propanamide?
N-[4-(difluoromethylsulfanyl)phenyl]-2-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]propanamide has a molecular weight of 428.55 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-2-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 42926214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).