tert-butyl 6-[(1-oxothian-4-yl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate

C14H25N3O3S — CID 103398368

IUPACtert-butyl 6-[(1-oxothian-4-yl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN=C(NC2CCS(=O)CC2)C1
InChIInChI=1S/C14H25N3O3S/c1-14(2,3)20-13(18)17-7-6-15-12(10-17)16-11-4-8-21(19)9-5-11/h11H,4-10H2,1-3H3,(H,15,16)
InChIKeyKMGPAHFYOKVQPH-UHFFFAOYSA-N
MW315.44 g/mol
LogP1.14
Rot. Bonds1

About tert-butyl 6-[(1-oxothian-4-yl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate

tert-butyl 6-[(1-oxothian-4-yl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate (PubChem CID 103398368) has the molecular formula C14H25N3O3S and a molecular weight of 315.44 g/mol. Its IUPAC name is tert-butyl 6-[(1-oxothian-4-yl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(1-oxothian-4-yl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
PubChem CID103398368
Molecular FormulaC14H25N3O3S
Molecular Weight315.44 g/mol
Exact Mass315.16
IUPAC Nametert-butyl 6-[(1-oxothian-4-yl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN=C(NC2CCS(=O)CC2)C1
InChIInChI=1S/C14H25N3O3S/c1-14(2,3)20-13(18)17-7-6-15-12(10-17)16-11-4-8-21(19)9-5-11/h11H,4-10H2,1-3H3,(H,15,16)
InChIKeyKMGPAHFYOKVQPH-UHFFFAOYSA-N
XLogP1.14
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-[(1-oxothian-4-yl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate 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

tert-butyl 6-[(4-methylcyclohexyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397895
tert-butyl 6-[(3,3-dimethylcyclopentyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398424
tert-butyl 6-[(3,3-dimethylcyclohexyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398281
tert-butyl 6-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398061
tert-butyl 6-(propan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397846
tert-butyl 6-(2-cyclopentyloxyethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398163
tert-butyl 6-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;ethane
CID 145066707
tert-butyl 6-[(2-methylcyclohexyl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398067
tert-butyl 6-(but-2-ynylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398347
tert-butyl 6-[(1-methylpiperidin-2-yl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398075
tert-butyl 6-(3-methylpentan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398022
tert-butyl 6-[(1,1-dioxothiolan-2-yl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398277

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(1-oxothian-4-yl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate?
The IUPAC name of tert-butyl 6-[(1-oxothian-4-yl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate (CID 103398368) is tert-butyl 6-[(1-oxothian-4-yl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-[(1-oxothian-4-yl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate?
The canonical SMILES for tert-butyl 6-[(1-oxothian-4-yl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate is CC(C)(C)OC(=O)N1CCN=C(NC2CCS(=O)CC2)C1.
What is the InChIKey of tert-butyl 6-[(1-oxothian-4-yl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate?
The InChIKey is KMGPAHFYOKVQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3S/c1-14(2,3)20-13(18)17-7-6-15-12(10-17)16-11-4-8-21(19)9-5-11/h11H,4-10H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl 6-[(1-oxothian-4-yl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate?
tert-butyl 6-[(1-oxothian-4-yl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate has a molecular weight of 315.44 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(1-oxothian-4-yl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate is sourced from PubChem (CID 103398368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).