tert-butyl 2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate

C20H20FN3O3S2 — CID 30601135

IUPACtert-butyl 2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(NC(=O)c3cc4c(F)cccc4s3)sc2C1
InChIInChI=1S/C20H20FN3O3S2/c1-20(2,3)27-19(26)24-8-7-13-16(10-24)29-18(22-13)23-17(25)15-9-11-12(21)5-4-6-14(11)28-15/h4-6,9H,7-8,10H2,1-3H3,(H,22,23,25)
InChIKeyBUWVWXXVRPSDOU-UHFFFAOYSA-N
MW433.53 g/mol
LogP5.04
Rot. Bonds2

About tert-butyl 2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate

tert-butyl 2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate (PubChem CID 30601135) has the molecular formula C20H20FN3O3S2 and a molecular weight of 433.53 g/mol. Its IUPAC name is tert-butyl 2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
PubChem CID30601135
Molecular FormulaC20H20FN3O3S2
Molecular Weight433.53 g/mol
Exact Mass433.09
IUPAC Nametert-butyl 2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(NC(=O)c3cc4c(F)cccc4s3)sc2C1
InChIInChI=1S/C20H20FN3O3S2/c1-20(2,3)27-19(26)24-8-7-13-16(10-24)29-18(22-13)23-17(25)15-9-11-12(21)5-4-6-14(11)28-15/h4-6,9H,7-8,10H2,1-3H3,(H,22,23,25)
InChIKeyBUWVWXXVRPSDOU-UHFFFAOYSA-N
XLogP5.04
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[(5-bromo-2-fluorobenzoyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 36769198
tert-butyl 2-[(2,5-dichlorobenzoyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 24631573
tert-butyl 2-[[5-(2-fluorophenyl)furan-2-carbonyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 24631608
tert-butyl 2-[(3,4-dimethylbenzoyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 24631594
tert-butyl 2-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 78896624
tert-butyl 2-[(2-naphthalen-1-ylacetyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 46517785
tert-butyl 2-[(2,4-dimethylbenzoyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 36766598
tert-butyl 2-[[3-(prop-2-enoylamino)benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 166412120
tert-butyl 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 24649996
tert-butyl 2-[(6-methylpyridine-3-carbonyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 36769131
tert-butyl 2-[(3,6-dichloropyridine-2-carbonyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 46577352
tert-butyl 2-[[2-(2,6-dichlorophenyl)acetyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 46603613

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate (CID 30601135) is tert-butyl 2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2nc(NC(=O)c3cc4c(F)cccc4s3)sc2C1.
What is the InChIKey of tert-butyl 2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
The InChIKey is BUWVWXXVRPSDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S2/c1-20(2,3)27-19(26)24-8-7-13-16(10-24)29-18(22-13)23-17(25)15-9-11-12(21)5-4-6-14(11)28-15/h4-6,9H,7-8,10H2,1-3H3,(H,22,23,25).
What are the key properties of tert-butyl 2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
tert-butyl 2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate has a molecular weight of 433.53 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate is sourced from PubChem (CID 30601135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).