(2S)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide

C17H21F2N5O3S — CID 9383759

IUPAC(2S)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide
SMILESCCn1c(CCC(N)=O)nnc1S[C@@H](C)C(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C17H21F2N5O3S/c1-3-24-14(9-8-13(20)25)22-23-17(24)28-10(2)15(26)21-11-6-4-5-7-12(11)27-16(18)19/h4-7,10,16H,3,8-9H2,1-2H3,(H2,20,25)(H,21,26)/t10-/m0/s1
InChIKeyBPNJRDMEJKPTHR-JTQLQIEISA-N
MW413.45 g/mol
LogP2.44
Rot. Bonds10

About (2S)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide

(2S)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide (PubChem CID 9383759) has the molecular formula C17H21F2N5O3S and a molecular weight of 413.45 g/mol. Its IUPAC name is (2S)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide
PubChem CID9383759
Molecular FormulaC17H21F2N5O3S
Molecular Weight413.45 g/mol
Exact Mass413.13
IUPAC Name(2S)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide
SMILESCCn1c(CCC(N)=O)nnc1S[C@@H](C)C(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C17H21F2N5O3S/c1-3-24-14(9-8-13(20)25)22-23-17(24)28-10(2)15(26)21-11-6-4-5-7-12(11)27-16(18)19/h4-7,10,16H,3,8-9H2,1-2H3,(H2,20,25)(H,21,26)/t10-/m0/s1
InChIKeyBPNJRDMEJKPTHR-JTQLQIEISA-N
XLogP2.44
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide
CID 9383743
(2R)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 9308715
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)propanamide
CID 9383728
N-[2-(difluoromethoxy)phenyl]-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanamide
CID 51270329
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide
CID 9383228
N-[2-(difluoromethoxy)phenyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 46623514
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide
CID 55419040
(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7625528
(2R)-N-[2-(difluoromethoxy)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 9274459
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide
CID 51235113
(2S)-N-[2-(difluoromethoxy)phenyl]-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8940019
(2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide
CID 27385871

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide?
The IUPAC name of (2S)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide (CID 9383759) is (2S)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide.
What is the SMILES notation for (2S)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide?
The canonical SMILES for (2S)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide is CCn1c(CCC(N)=O)nnc1S[C@@H](C)C(=O)Nc1ccccc1OC(F)F.
What is the InChIKey of (2S)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide?
The InChIKey is BPNJRDMEJKPTHR-JTQLQIEISA-N. The full InChI is InChI=1S/C17H21F2N5O3S/c1-3-24-14(9-8-13(20)25)22-23-17(24)28-10(2)15(26)21-11-6-4-5-7-12(11)27-16(18)19/h4-7,10,16H,3,8-9H2,1-2H3,(H2,20,25)(H,21,26)/t10-/m0/s1.
What are the key properties of (2S)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide?
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide has a molecular weight of 413.45 g/mol, XLogP of 2.44, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 9383759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).