tert-butyl N-[1-[6-[2-(dimethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutyl]carbamate

C17H28N6O3S2 — CID 4890427

IUPACtert-butyl N-[1-[6-[2-(dimethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutyl]carbamate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)c1nnc2sc(SCC(=O)N(C)C)nn12
InChIInChI=1S/C17H28N6O3S2/c1-8-10(2)12(18-15(25)26-17(3,4)5)13-19-20-14-23(13)21-16(28-14)27-9-11(24)22(6)7/h10,12H,8-9H2,1-7H3,(H,18,25)
InChIKeyRIHMBKJJYZKSON-UHFFFAOYSA-N
MW428.58 g/mol
LogP2.98
Rot. Bonds7

About tert-butyl N-[1-[6-[2-(dimethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutyl]carbamate

tert-butyl N-[1-[6-[2-(dimethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutyl]carbamate (PubChem CID 4890427) has the molecular formula C17H28N6O3S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is tert-butyl N-[1-[6-[2-(dimethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-[2-(dimethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutyl]carbamate
PubChem CID4890427
Molecular FormulaC17H28N6O3S2
Molecular Weight428.58 g/mol
Exact Mass428.17
IUPAC Nametert-butyl N-[1-[6-[2-(dimethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutyl]carbamate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)c1nnc2sc(SCC(=O)N(C)C)nn12
InChIInChI=1S/C17H28N6O3S2/c1-8-10(2)12(18-15(25)26-17(3,4)5)13-19-20-14-23(13)21-16(28-14)27-9-11(24)22(6)7/h10,12H,8-9H2,1-7H3,(H,18,25)
InChIKeyRIHMBKJJYZKSON-UHFFFAOYSA-N
XLogP2.98
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[1-[6-[2-(dimethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[6-[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]carbamate
CID 4885911
tert-butyl N-[2-methyl-1-[6-(3-phenylprop-2-enylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propyl]carbamate
CID 4891473
tert-butyl N-[3-methyl-1-[6-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]butyl]carbamate
CID 4886970
tert-butyl N-[1-[6-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-3-methylbutyl]carbamate
CID 4892051
tert-butyl N-[1-[6-[(2,6-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-phenylethyl]carbamate
CID 4887451
methyl 2-[[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 22694244
methyl (4R)-2-[(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 10520459
methyl 5-methyl-2-[(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carboxylate
CID 15867252
tert-butyl N-[(1S,2S)-2-methyl-1-(4-methyl-5H-1,3-thiazol-1-ium-2-yl)butyl]carbamate bromide
CID 10067386
tert-butyl N-[(1S)-1-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate
CID 7509706
1-[6-[(2,6-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutan-1-amine
CID 4886995
tert-butyl N-[(1R,2R)-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 92507849

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-[2-(dimethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-[2-(dimethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutyl]carbamate (CID 4890427) is tert-butyl N-[1-[6-[2-(dimethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-[2-(dimethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-[2-(dimethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutyl]carbamate is CCC(C)C(NC(=O)OC(C)(C)C)c1nnc2sc(SCC(=O)N(C)C)nn12.
What is the InChIKey of tert-butyl N-[1-[6-[2-(dimethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutyl]carbamate?
The InChIKey is RIHMBKJJYZKSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O3S2/c1-8-10(2)12(18-15(25)26-17(3,4)5)13-19-20-14-23(13)21-16(28-14)27-9-11(24)22(6)7/h10,12H,8-9H2,1-7H3,(H,18,25).
What are the key properties of tert-butyl N-[1-[6-[2-(dimethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutyl]carbamate?
tert-butyl N-[1-[6-[2-(dimethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutyl]carbamate has a molecular weight of 428.58 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-[2-(dimethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutyl]carbamate is sourced from PubChem (CID 4890427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).