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

C21H29N5O3S2 — CID 4891194

IUPACtert-butyl N-[1-[6-[(3-methoxyphenyl)methylsulfanyl]-[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(SCc3cccc(OC)c3)nn12
InChIInChI=1S/C21H29N5O3S2/c1-7-13(2)16(22-19(27)29-21(3,4)5)17-23-24-18-26(17)25-20(31-18)30-12-14-9-8-10-15(11-14)28-6/h8-11,13,16H,7,12H2,1-6H3,(H,22,27)
InChIKeyJYMOLJKDXDVNPO-UHFFFAOYSA-N
MW463.63 g/mol
LogP5.10
Rot. Bonds8

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

tert-butyl N-[1-[6-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutyl]carbamate (PubChem CID 4891194) has the molecular formula C21H29N5O3S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is tert-butyl N-[1-[6-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutyl]carbamate
PubChem CID4891194
Molecular FormulaC21H29N5O3S2
Molecular Weight463.63 g/mol
Exact Mass463.17
IUPAC Nametert-butyl N-[1-[6-[(3-methoxyphenyl)methylsulfanyl]-[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(SCc3cccc(OC)c3)nn12
InChIInChI=1S/C21H29N5O3S2/c1-7-13(2)16(22-19(27)29-21(3,4)5)17-23-24-18-26(17)25-20(31-18)30-12-14-9-8-10-15(11-14)28-6/h8-11,13,16H,7,12H2,1-6H3,(H,22,27)
InChIKeyJYMOLJKDXDVNPO-UHFFFAOYSA-N
XLogP5.10
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.63
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-[(3-methoxyphenyl)methylsulfanyl]-[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-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutyl]carbamate (CID 4891194) is tert-butyl N-[1-[6-[(3-methoxyphenyl)methylsulfanyl]-[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-[(3-methoxyphenyl)methylsulfanyl]-[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-[(3-methoxyphenyl)methylsulfanyl]-[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(SCc3cccc(OC)c3)nn12.
What is the InChIKey of tert-butyl N-[1-[6-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutyl]carbamate?
The InChIKey is JYMOLJKDXDVNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S2/c1-7-13(2)16(22-19(27)29-21(3,4)5)17-23-24-18-26(17)25-20(31-18)30-12-14-9-8-10-15(11-14)28-6/h8-11,13,16H,7,12H2,1-6H3,(H,22,27).
What are the key properties of tert-butyl N-[1-[6-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutyl]carbamate?
tert-butyl N-[1-[6-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutyl]carbamate has a molecular weight of 463.63 g/mol, XLogP of 5.10, 8 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-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutyl]carbamate is sourced from PubChem (CID 4891194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).