(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C17H22N4O4S2 — CID 8888040

IUPAC(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccccc1-c1nnc(S[C@@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)n1C
InChIInChI=1S/C17H22N4O4S2/c1-11(16(22)18-12-8-9-27(23,24)10-12)26-17-20-19-15(21(17)2)13-6-4-5-7-14(13)25-3/h4-7,11-12H,8-10H2,1-3H3,(H,18,22)/t11-,12-/m0/s1
InChIKeyNFRMVQOYVGFELV-RYUDHWBXSA-N
MW410.52 g/mol
LogP1.27
Rot. Bonds6

About (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 8888040) has the molecular formula C17H22N4O4S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID8888040
Molecular FormulaC17H22N4O4S2
Molecular Weight410.52 g/mol
Exact Mass410.11
IUPAC Name(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccccc1-c1nnc(S[C@@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)n1C
InChIInChI=1S/C17H22N4O4S2/c1-11(16(22)18-12-8-9-27(23,24)10-12)26-17-20-19-15(21(17)2)13-6-4-5-7-14(13)25-3/h4-7,11-12H,8-10H2,1-3H3,(H,18,22)/t11-,12-/m0/s1
InChIKeyNFRMVQOYVGFELV-RYUDHWBXSA-N
XLogP1.27
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-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-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 16541085
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide
CID 112782360
(2S)-N-(2,4-dimethylphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8888051
(2S)-N-(tert-butylcarbamoyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8888277
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9378540
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 9373491
(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7897361
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8937353
(2S)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 8888224
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)propanamide
CID 2908716
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-methyl-5-(4-methylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 25356330
(2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7875458

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 8888040) is (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccccc1-c1nnc(S[C@@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)n1C.
What is the InChIKey of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is NFRMVQOYVGFELV-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H22N4O4S2/c1-11(16(22)18-12-8-9-27(23,24)10-12)26-17-20-19-15(21(17)2)13-6-4-5-7-14(13)25-3/h4-7,11-12H,8-10H2,1-3H3,(H,18,22)/t11-,12-/m0/s1.
What are the key properties of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 410.52 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 8888040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).