(2S)-N-carbamoyl-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C20H28N6O5S2 — CID 2125167

IUPAC(2S)-N-carbamoyl-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(C)Cn1c(S[C@@H](C)C(=O)NC(N)=O)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C20H28N6O5S2/c1-13(2)12-26-17(23-24-20(26)32-14(3)18(27)22-19(21)28)15-5-4-6-16(11-15)33(29,30)25-7-9-31-10-8-25/h4-6,11,13-14H,7-10,12H2,1-3H3,(H3,21,22,27,28)/t14-/m0/s1
InChIKeyMZJLWABMBHXDMI-AWEZNQCLSA-N
MW496.62 g/mol
LogP1.30
Rot. Bonds8

About (2S)-N-carbamoyl-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-carbamoyl-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 2125167) has the molecular formula C20H28N6O5S2 and a molecular weight of 496.62 g/mol. Its IUPAC name is (2S)-N-carbamoyl-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-carbamoyl-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID2125167
Molecular FormulaC20H28N6O5S2
Molecular Weight496.62 g/mol
Exact Mass496.16
IUPAC Name(2S)-N-carbamoyl-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(C)Cn1c(S[C@@H](C)C(=O)NC(N)=O)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C20H28N6O5S2/c1-13(2)12-26-17(23-24-20(26)32-14(3)18(27)22-19(21)28)15-5-4-6-16(11-15)33(29,30)25-7-9-31-10-8-25/h4-6,11,13-14H,7-10,12H2,1-3H3,(H3,21,22,27,28)/t14-/m0/s1
InChIKeyMZJLWABMBHXDMI-AWEZNQCLSA-N
XLogP1.30
TPSA149.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-N-carbamoyl-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]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

2-[[4-butan-2-yl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 4657970
2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2078832
N-carbamoyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16509517
2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
CID 2479638
4-[3-[4-(2-methylpropyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 71954483
(2R)-2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)propanamide
CID 98420261
N-carbamoyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46826292
4-[3-[4-[(2R)-butan-2-yl]-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 2369244
2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one
CID 4848962
4-[3-[4-[(2R)-butan-2-yl]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 9100870
2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide
CID 4306165
(2S)-2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide
CID 98418007

Frequently Asked Questions

What is the IUPAC name of (2S)-N-carbamoyl-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-carbamoyl-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 2125167) is (2S)-N-carbamoyl-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-carbamoyl-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-carbamoyl-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(C)Cn1c(S[C@@H](C)C(=O)NC(N)=O)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of (2S)-N-carbamoyl-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is MZJLWABMBHXDMI-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H28N6O5S2/c1-13(2)12-26-17(23-24-20(26)32-14(3)18(27)22-19(21)28)15-5-4-6-16(11-15)33(29,30)25-7-9-31-10-8-25/h4-6,11,13-14H,7-10,12H2,1-3H3,(H3,21,22,27,28)/t14-/m0/s1.
What are the key properties of (2S)-N-carbamoyl-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-carbamoyl-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 496.62 g/mol, XLogP of 1.30, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-carbamoyl-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 2125167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).