(2R)-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one

C16H27N5O3S2 — CID 9389778

IUPAC(2R)-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)[C@@H](C)Sc2nnc([C@@H]3CCS(=O)(=O)C3)n2C)CC1
InChIInChI=1S/C16H27N5O3S2/c1-4-20-6-8-21(9-7-20)15(22)12(2)25-16-18-17-14(19(16)3)13-5-10-26(23,24)11-13/h12-13H,4-11H2,1-3H3/t12-,13-/m1/s1
InChIKeyAXBJUNBEEFYJKY-CHWSQXEVSA-N
MW401.56 g/mol
LogP0.36
Rot. Bonds5

About (2R)-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one

(2R)-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one (PubChem CID 9389778) has the molecular formula C16H27N5O3S2 and a molecular weight of 401.56 g/mol. Its IUPAC name is (2R)-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
PubChem CID9389778
Molecular FormulaC16H27N5O3S2
Molecular Weight401.56 g/mol
Exact Mass401.16
IUPAC Name(2R)-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)[C@@H](C)Sc2nnc([C@@H]3CCS(=O)(=O)C3)n2C)CC1
InChIInChI=1S/C16H27N5O3S2/c1-4-20-6-8-21(9-7-20)15(22)12(2)25-16-18-17-14(19(16)3)13-5-10-26(23,24)11-13/h12-13H,4-11H2,1-3H3/t12-,13-/m1/s1
InChIKeyAXBJUNBEEFYJKY-CHWSQXEVSA-N
XLogP0.36
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one 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-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 2999785
N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4794869
N-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 24978737
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 16293949
2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 17465787
1-[3-(ethylthio)propanoyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
CID 70774520
[(1R)-1-[4-butyl-5-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252772
2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7252773
[(1R)-1-[4-butyl-5-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252774
2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7252775
[(1S)-1-[4-butyl-5-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252776
2-[[4-butyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7252777

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2R)-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one (CID 9389778) is (2R)-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2R)-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2R)-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one is CCN1CCN(C(=O)[C@@H](C)Sc2nnc([C@@H]3CCS(=O)(=O)C3)n2C)CC1.
What is the InChIKey of (2R)-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The InChIKey is AXBJUNBEEFYJKY-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H27N5O3S2/c1-4-20-6-8-21(9-7-20)15(22)12(2)25-16-18-17-14(19(16)3)13-5-10-26(23,24)11-13/h12-13H,4-11H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of (2R)-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
(2R)-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one has a molecular weight of 401.56 g/mol, XLogP of 0.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 9389778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).