2,6-difluoro-N-(3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-yl)benzamide;3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine

C31H26F2N4OS2 — CID 157144493

IUPAC2,6-difluoro-N-(3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-yl)benzamide;3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine
SMILESNc1nc2c(s1)-c1ccccc1CCC2.O=C(Nc1nc2c(s1)-c1ccccc1CCC2)c1c(F)cccc1F
InChIInChI=1S/C19H14F2N2OS.C12H12N2S/c20-13-8-4-9-14(21)16(13)18(24)23-19-22-15-10-3-6-11-5-1-2-7-12(11)17(15)25-19;13-12-14-10-7-3-5-8-4-1-2-6-9(8)11(10)15-12/h1-2,4-5,7-9H,3,6,10H2,(H,22,23,24);1-2,4,6H,3,5,7H2,(H2,13,14)
InChIKeyAKOAWLZYSDANML-UHFFFAOYSA-N
MW572.71 g/mol
LogP7.71
Rot. Bonds2

About 2,6-difluoro-N-(3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-yl)benzamide;3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine

2,6-difluoro-N-(3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-yl)benzamide;3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine (PubChem CID 157144493) has the molecular formula C31H26F2N4OS2 and a molecular weight of 572.71 g/mol. Its IUPAC name is 2,6-difluoro-N-(3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-yl)benzamide;3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine.

Molecular Properties

Compound Name2,6-difluoro-N-(3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-yl)benzamide;3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine
PubChem CID157144493
Molecular FormulaC31H26F2N4OS2
Molecular Weight572.71 g/mol
Exact Mass572.15
IUPAC Name2,6-difluoro-N-(3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-yl)benzamide;3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine
SMILESNc1nc2c(s1)-c1ccccc1CCC2.O=C(Nc1nc2c(s1)-c1ccccc1CCC2)c1c(F)cccc1F
InChIInChI=1S/C19H14F2N2OS.C12H12N2S/c20-13-8-4-9-14(21)16(13)18(24)23-19-22-15-10-3-6-11-5-1-2-7-12(11)17(15)25-19;13-12-14-10-7-3-5-8-4-1-2-6-9(8)11(10)15-12/h1-2,4-5,7-9H,3,6,10H2,(H,22,23,24);1-2,4,6H,3,5,7H2,(H2,13,14)
InChIKeyAKOAWLZYSDANML-UHFFFAOYSA-N
XLogP7.71
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,6-difluoro-N-(3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-yl)benzamide;3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine with MolForge

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Related Compounds

2,6-difluoro-N-(12-iodo-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)benzamide;2,6-difluoro-N-(3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-yl)benzamide
CID 161119929
N-(2,6-difluorophenyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxamide
CID 59737931
4-[1-(2,6-difluorophenyl)ethenylamino]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-11-ol
CID 89278362
2-chloro-6-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 7948491
3-thia-5,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine
CID 59738038
2,6-difluoro-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 31171489
methyl 2-amino-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate;methyl 2-[(2,6-difluorobenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 159602800
N-(2,6-difluorophenyl)-13-pyridin-2-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide
CID 59737959
N-(6-amino-1,3-benzothiazol-2-yl)-2-bromo-6-fluorobenzamide
CID 114558355
1-(2-fluorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)urea
CID 90625544
2,6-difluoro-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 7615215
N-(9-bromo-4-oxo-5,6-dihydro-[1,3]thiazolo[4,5-d][2]benzazepin-2-yl)-2,6-difluorobenzamide
CID 59737921

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-(3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-yl)benzamide;3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine?
The IUPAC name of 2,6-difluoro-N-(3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-yl)benzamide;3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine (CID 157144493) is 2,6-difluoro-N-(3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-yl)benzamide;3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine.
What is the SMILES notation for 2,6-difluoro-N-(3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-yl)benzamide;3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine?
The canonical SMILES for 2,6-difluoro-N-(3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-yl)benzamide;3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine is Nc1nc2c(s1)-c1ccccc1CCC2.O=C(Nc1nc2c(s1)-c1ccccc1CCC2)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-(3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-yl)benzamide;3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine?
The InChIKey is AKOAWLZYSDANML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N2OS.C12H12N2S/c20-13-8-4-9-14(21)16(13)18(24)23-19-22-15-10-3-6-11-5-1-2-7-12(11)17(15)25-19;13-12-14-10-7-3-5-8-4-1-2-6-9(8)11(10)15-12/h1-2,4-5,7-9H,3,6,10H2,(H,22,23,24);1-2,4,6H,3,5,7H2,(H2,13,14).
What are the key properties of 2,6-difluoro-N-(3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-yl)benzamide;3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine?
2,6-difluoro-N-(3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-yl)benzamide;3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine has a molecular weight of 572.71 g/mol, XLogP of 7.71, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-(3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-yl)benzamide;3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine is sourced from PubChem (CID 157144493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).