tert-butyl N-[4-methylsulfanyl-1-oxo-1-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]butan-2-yl]carbamate

C20H25N5O3S2 — CID 108751752

IUPACtert-butyl N-[4-methylsulfanyl-1-oxo-1-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]butan-2-yl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)Nc1nc2scc(-c3ccccc3)n2n1
InChIInChI=1S/C20H25N5O3S2/c1-20(2,3)28-19(27)21-14(10-11-29-4)16(26)22-17-23-18-25(24-17)15(12-30-18)13-8-6-5-7-9-13/h5-9,12,14H,10-11H2,1-4H3,(H,21,27)(H,22,24,26)
InChIKeyHICBKWPOHJEDGS-UHFFFAOYSA-N
MW447.59 g/mol
LogP4.04
Rot. Bonds7

About tert-butyl N-[4-methylsulfanyl-1-oxo-1-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]butan-2-yl]carbamate

tert-butyl N-[4-methylsulfanyl-1-oxo-1-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]butan-2-yl]carbamate (PubChem CID 108751752) has the molecular formula C20H25N5O3S2 and a molecular weight of 447.59 g/mol. Its IUPAC name is tert-butyl N-[4-methylsulfanyl-1-oxo-1-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-methylsulfanyl-1-oxo-1-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]butan-2-yl]carbamate
PubChem CID108751752
Molecular FormulaC20H25N5O3S2
Molecular Weight447.59 g/mol
Exact Mass447.14
IUPAC Nametert-butyl N-[4-methylsulfanyl-1-oxo-1-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]butan-2-yl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)Nc1nc2scc(-c3ccccc3)n2n1
InChIInChI=1S/C20H25N5O3S2/c1-20(2,3)28-19(27)21-14(10-11-29-4)16(26)22-17-23-18-25(24-17)15(12-30-18)13-8-6-5-7-9-13/h5-9,12,14H,10-11H2,1-4H3,(H,21,27)(H,22,24,26)
InChIKeyHICBKWPOHJEDGS-UHFFFAOYSA-N
XLogP4.04
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[4-methylsulfanyl-1-oxo-1-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]butan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[(6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 108763044
tert-butyl N-[4-methylsulfanyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate
CID 108766684
3-chloro-2,2-dimethyl-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)propanamide
CID 108751761
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]carbamate
CID 43103815
tert-butyl N-[(2S)-1-(3-chloroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 10937249
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794
methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]benzoate
CID 36708294
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 13454474
tert-butyl N-[4-methylsulfanyl-1-oxo-1-[3-(6-oxo-1H-pyridazin-3-yl)anilino]butan-2-yl]carbamate
CID 49034156
tert-butyl N-[1-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 108757655
tert-butyl N-[1-(4-cyanoanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 57186156
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 24688995

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methylsulfanyl-1-oxo-1-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-methylsulfanyl-1-oxo-1-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]butan-2-yl]carbamate (CID 108751752) is tert-butyl N-[4-methylsulfanyl-1-oxo-1-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-methylsulfanyl-1-oxo-1-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-methylsulfanyl-1-oxo-1-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]butan-2-yl]carbamate is CSCCC(NC(=O)OC(C)(C)C)C(=O)Nc1nc2scc(-c3ccccc3)n2n1.
What is the InChIKey of tert-butyl N-[4-methylsulfanyl-1-oxo-1-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]butan-2-yl]carbamate?
The InChIKey is HICBKWPOHJEDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S2/c1-20(2,3)28-19(27)21-14(10-11-29-4)16(26)22-17-23-18-25(24-17)15(12-30-18)13-8-6-5-7-9-13/h5-9,12,14H,10-11H2,1-4H3,(H,21,27)(H,22,24,26).
What are the key properties of tert-butyl N-[4-methylsulfanyl-1-oxo-1-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]butan-2-yl]carbamate?
tert-butyl N-[4-methylsulfanyl-1-oxo-1-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]butan-2-yl]carbamate has a molecular weight of 447.59 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methylsulfanyl-1-oxo-1-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]butan-2-yl]carbamate is sourced from PubChem (CID 108751752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).