tert-butyl N-[8-bromo-3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate

C22H23BrN6O4S2 — CID 177049527

IUPACtert-butyl N-[8-bromo-3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate
SMILESCC(C)(C)OC(=O)N(C1(C)CC1)S(=O)(=O)c1cc(Br)c2ncc(-c3nnc(C4(C#N)CC4)s3)n2c1
InChIInChI=1S/C22H23BrN6O4S2/c1-20(2,3)33-19(30)29(21(4)5-6-21)35(31,32)13-9-14(23)16-25-10-15(28(16)11-13)17-26-27-18(34-17)22(12-24)7-8-22/h9-11H,5-8H2,1-4H3
InChIKeyZELZEAMZGKVUKL-UHFFFAOYSA-N
MW579.50 g/mol
LogP4.65
Rot. Bonds5

About tert-butyl N-[8-bromo-3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate

tert-butyl N-[8-bromo-3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate (PubChem CID 177049527) has the molecular formula C22H23BrN6O4S2 and a molecular weight of 579.50 g/mol. Its IUPAC name is tert-butyl N-[8-bromo-3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[8-bromo-3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate
PubChem CID177049527
Molecular FormulaC22H23BrN6O4S2
Molecular Weight579.50 g/mol
Exact Mass578.04
IUPAC Nametert-butyl N-[8-bromo-3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate
SMILESCC(C)(C)OC(=O)N(C1(C)CC1)S(=O)(=O)c1cc(Br)c2ncc(-c3nnc(C4(C#N)CC4)s3)n2c1
InChIInChI=1S/C22H23BrN6O4S2/c1-20(2,3)33-19(30)29(21(4)5-6-21)35(31,32)13-9-14(23)16-25-10-15(28(16)11-13)17-26-27-18(34-17)22(12-24)7-8-22/h9-11H,5-8H2,1-4H3
InChIKeyZELZEAMZGKVUKL-UHFFFAOYSA-N
XLogP4.65
TPSA130.55 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.50
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-bromo-3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate?
The IUPAC name of tert-butyl N-[8-bromo-3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate (CID 177049527) is tert-butyl N-[8-bromo-3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate.
What is the SMILES notation for tert-butyl N-[8-bromo-3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate?
The canonical SMILES for tert-butyl N-[8-bromo-3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate is CC(C)(C)OC(=O)N(C1(C)CC1)S(=O)(=O)c1cc(Br)c2ncc(-c3nnc(C4(C#N)CC4)s3)n2c1.
What is the InChIKey of tert-butyl N-[8-bromo-3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate?
The InChIKey is ZELZEAMZGKVUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN6O4S2/c1-20(2,3)33-19(30)29(21(4)5-6-21)35(31,32)13-9-14(23)16-25-10-15(28(16)11-13)17-26-27-18(34-17)22(12-24)7-8-22/h9-11H,5-8H2,1-4H3.
What are the key properties of tert-butyl N-[8-bromo-3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate?
tert-butyl N-[8-bromo-3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate has a molecular weight of 579.50 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-bromo-3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate is sourced from PubChem (CID 177049527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).