tert-butyl 6-amino-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]-4-thia-2,11-diazatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-11-carboxylate

C25H26N6O3S2 — CID 46909294

IUPACtert-butyl 6-amino-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]-4-thia-2,11-diazatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-11-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2nc3sc(C(=O)Nc4nnc(-c5ccccc5)s4)c(N)c3cc2C1
InChIInChI=1S/C25H26N6O3S2/c1-25(2,3)34-24(33)31-11-7-10-17-15(13-31)12-16-18(26)19(35-22(16)27-17)20(32)28-23-30-29-21(36-23)14-8-5-4-6-9-14/h4-6,8-9,12H,7,10-11,13,26H2,1-3H3,(H,28,30,32)
InChIKeyUHGWSYMFXWYLRI-UHFFFAOYSA-N
MW522.66 g/mol
LogP5.33
Rot. Bonds3

About tert-butyl 6-amino-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]-4-thia-2,11-diazatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-11-carboxylate

tert-butyl 6-amino-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]-4-thia-2,11-diazatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-11-carboxylate (PubChem CID 46909294) has the molecular formula C25H26N6O3S2 and a molecular weight of 522.66 g/mol. Its IUPAC name is tert-butyl 6-amino-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]-4-thia-2,11-diazatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-amino-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]-4-thia-2,11-diazatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-11-carboxylate
PubChem CID46909294
Molecular FormulaC25H26N6O3S2
Molecular Weight522.66 g/mol
Exact Mass522.15
IUPAC Nametert-butyl 6-amino-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]-4-thia-2,11-diazatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-11-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2nc3sc(C(=O)Nc4nnc(-c5ccccc5)s4)c(N)c3cc2C1
InChIInChI=1S/C25H26N6O3S2/c1-25(2,3)34-24(33)31-11-7-10-17-15(13-31)12-16-18(26)19(35-22(16)27-17)20(32)28-23-30-29-21(36-23)14-8-5-4-6-9-14/h4-6,8-9,12H,7,10-11,13,26H2,1-3H3,(H,28,30,32)
InChIKeyUHGWSYMFXWYLRI-UHFFFAOYSA-N
XLogP5.33
TPSA123.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.66
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 6-amino-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]-4-thia-2,11-diazatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-11-carboxylate with MolForge

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Related Compounds

benzyl 3-amino-2-(phenylcarbamoyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-6-carboxylate
CID 155808556
6-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide
CID 23942262
3-amino-6-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 155525324
tert-butyl 4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 60600812
3-amino-N-phenyl-6-propan-2-yl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 20866580
6-amino-N-(3-carbamoyl-4-phenylthiophen-2-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide
CID 23832655
3-amino-N-(2-ethylphenyl)-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 20866587
3-amino-N-(2-fluorophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 2059515
6-amino-N-(2-ethylphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
CID 171133147
3-amino-N-(4-ethylphenyl)-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 20866585
4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-1,3-thiazole-5-carboxylic acid
CID 89120884
3-amino-6-tert-butyl-N-(3-carbamoyl-4-phenylthiophen-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 23916897

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-amino-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]-4-thia-2,11-diazatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-11-carboxylate?
The IUPAC name of tert-butyl 6-amino-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]-4-thia-2,11-diazatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-11-carboxylate (CID 46909294) is tert-butyl 6-amino-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]-4-thia-2,11-diazatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-11-carboxylate.
What is the SMILES notation for tert-butyl 6-amino-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]-4-thia-2,11-diazatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-11-carboxylate?
The canonical SMILES for tert-butyl 6-amino-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]-4-thia-2,11-diazatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-11-carboxylate is CC(C)(C)OC(=O)N1CCCc2nc3sc(C(=O)Nc4nnc(-c5ccccc5)s4)c(N)c3cc2C1.
What is the InChIKey of tert-butyl 6-amino-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]-4-thia-2,11-diazatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-11-carboxylate?
The InChIKey is UHGWSYMFXWYLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3S2/c1-25(2,3)34-24(33)31-11-7-10-17-15(13-31)12-16-18(26)19(35-22(16)27-17)20(32)28-23-30-29-21(36-23)14-8-5-4-6-9-14/h4-6,8-9,12H,7,10-11,13,26H2,1-3H3,(H,28,30,32).
What are the key properties of tert-butyl 6-amino-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]-4-thia-2,11-diazatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-11-carboxylate?
tert-butyl 6-amino-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]-4-thia-2,11-diazatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-11-carboxylate has a molecular weight of 522.66 g/mol, XLogP of 5.33, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-amino-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]-4-thia-2,11-diazatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-11-carboxylate is sourced from PubChem (CID 46909294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).