(2-ethyl-4-methylpiperazin-1-yl)-[(3R,4S)-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]-1,1-dioxothiolan-3-yl]methanone

C15H25N5O3S2 — CID 167773637

IUPAC(2-ethyl-4-methylpiperazin-1-yl)-[(3R,4S)-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]-1,1-dioxothiolan-3-yl]methanone
SMILESCCC1CN(C)CCN1C(=O)[C@@H]1CS(=O)(=O)C[C@H]1Nc1nc(C)ns1
InChIInChI=1S/C15H25N5O3S2/c1-4-11-7-19(3)5-6-20(11)14(21)12-8-25(22,23)9-13(12)17-15-16-10(2)18-24-15/h11-13H,4-9H2,1-3H3,(H,16,17,18)/t11?,12-,13-/m1/s1
InChIKeyNCFSYNIXVQIIJI-VFRRUGBOSA-N
MW387.53 g/mol
LogP0.22
Rot. Bonds4

About (2-ethyl-4-methylpiperazin-1-yl)-[(3R,4S)-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]-1,1-dioxothiolan-3-yl]methanone

(2-ethyl-4-methylpiperazin-1-yl)-[(3R,4S)-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]-1,1-dioxothiolan-3-yl]methanone (PubChem CID 167773637) has the molecular formula C15H25N5O3S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is (2-ethyl-4-methylpiperazin-1-yl)-[(3R,4S)-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]-1,1-dioxothiolan-3-yl]methanone.

Molecular Properties

Compound Name(2-ethyl-4-methylpiperazin-1-yl)-[(3R,4S)-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]-1,1-dioxothiolan-3-yl]methanone
PubChem CID167773637
Molecular FormulaC15H25N5O3S2
Molecular Weight387.53 g/mol
Exact Mass387.14
IUPAC Name(2-ethyl-4-methylpiperazin-1-yl)-[(3R,4S)-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]-1,1-dioxothiolan-3-yl]methanone
SMILESCCC1CN(C)CCN1C(=O)[C@@H]1CS(=O)(=O)C[C@H]1Nc1nc(C)ns1
InChIInChI=1S/C15H25N5O3S2/c1-4-11-7-19(3)5-6-20(11)14(21)12-8-25(22,23)9-13(12)17-15-16-10(2)18-24-15/h11-13H,4-9H2,1-3H3,(H,16,17,18)/t11?,12-,13-/m1/s1
InChIKeyNCFSYNIXVQIIJI-VFRRUGBOSA-N
XLogP0.22
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2-ethyl-4-methylpiperazin-1-yl)-[(3R,4S)-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]-1,1-dioxothiolan-3-yl]methanone 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

(3R,4S)-N-methyl-1,1-dioxo-N-propan-2-yl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]thiolane-3-carboxamide
CID 166432980
[4-[3-(methylsulfonylmethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone
CID 11561578
N-(1,1-dioxothiolan-3-yl)-3-[[C-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
CID 109526840
N-(1,1-dioxothiolan-3-yl)-3-[[C-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide
CID 109526841
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)acetamide
CID 116388859
1-[4-(3-Ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119942386
1-[4-(3-Methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119942406
1-[4-(3-Methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone
CID 119942428
1-[4-(3-Ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone
CID 119942555
4-(Methanesulfonylmethyl)-1-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one
CID 126899995
1-(1-{[5-(Dimethylamino)-1,2,4-thiadiazol-3-yl]methyl}piperidin-4-yl)-4-(methanesulfonylmethyl)pyrrolidin-2-one
CID 126900005
2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 133494942

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-4-methylpiperazin-1-yl)-[(3R,4S)-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]-1,1-dioxothiolan-3-yl]methanone?
The IUPAC name of (2-ethyl-4-methylpiperazin-1-yl)-[(3R,4S)-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]-1,1-dioxothiolan-3-yl]methanone (CID 167773637) is (2-ethyl-4-methylpiperazin-1-yl)-[(3R,4S)-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]-1,1-dioxothiolan-3-yl]methanone.
What is the SMILES notation for (2-ethyl-4-methylpiperazin-1-yl)-[(3R,4S)-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]-1,1-dioxothiolan-3-yl]methanone?
The canonical SMILES for (2-ethyl-4-methylpiperazin-1-yl)-[(3R,4S)-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]-1,1-dioxothiolan-3-yl]methanone is CCC1CN(C)CCN1C(=O)[C@@H]1CS(=O)(=O)C[C@H]1Nc1nc(C)ns1.
What is the InChIKey of (2-ethyl-4-methylpiperazin-1-yl)-[(3R,4S)-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]-1,1-dioxothiolan-3-yl]methanone?
The InChIKey is NCFSYNIXVQIIJI-VFRRUGBOSA-N. The full InChI is InChI=1S/C15H25N5O3S2/c1-4-11-7-19(3)5-6-20(11)14(21)12-8-25(22,23)9-13(12)17-15-16-10(2)18-24-15/h11-13H,4-9H2,1-3H3,(H,16,17,18)/t11?,12-,13-/m1/s1.
What are the key properties of (2-ethyl-4-methylpiperazin-1-yl)-[(3R,4S)-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]-1,1-dioxothiolan-3-yl]methanone?
(2-ethyl-4-methylpiperazin-1-yl)-[(3R,4S)-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]-1,1-dioxothiolan-3-yl]methanone has a molecular weight of 387.53 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-4-methylpiperazin-1-yl)-[(3R,4S)-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]-1,1-dioxothiolan-3-yl]methanone is sourced from PubChem (CID 167773637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).