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

C38H27F4IN4O2S2 — CID 161119929

IUPAC2,6-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
SMILESO=C(Nc1nc2c(s1)-c1ccc(I)cc1CCC2)c1c(F)cccc1F.O=C(Nc1nc2c(s1)-c1ccccc1CCC2)c1c(F)cccc1F
InChIInChI=1S/C19H13F2IN2OS.C19H14F2N2OS/c20-13-4-2-5-14(21)16(13)18(25)24-19-23-15-6-1-3-10-9-11(22)7-8-12(10)17(15)26-19;20-13-8-4-9-14(21)16(13)18(24)23-19-22-15-10-3-6-11-5-1-2-7-12(11)17(15)25-19/h2,4-5,7-9H,1,3,6H2,(H,23,24,25);1-2,4-5,7-9H,3,6,10H2,(H,22,23,24)
InChIKeyUKUUKZCGMDCCNM-UHFFFAOYSA-N
MW838.69 g/mol
LogP10.26
Rot. Bonds4

About 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

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 (PubChem CID 161119929) has the molecular formula C38H27F4IN4O2S2 and a molecular weight of 838.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,6-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
PubChem CID161119929
Molecular FormulaC38H27F4IN4O2S2
Molecular Weight838.69 g/mol
Exact Mass838.06
IUPAC Name2,6-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
SMILESO=C(Nc1nc2c(s1)-c1ccc(I)cc1CCC2)c1c(F)cccc1F.O=C(Nc1nc2c(s1)-c1ccccc1CCC2)c1c(F)cccc1F
InChIInChI=1S/C19H13F2IN2OS.C19H14F2N2OS/c20-13-4-2-5-14(21)16(13)18(25)24-19-23-15-6-1-3-10-9-11(22)7-8-12(10)17(15)26-19;20-13-8-4-9-14(21)16(13)18(24)23-19-22-15-10-3-6-11-5-1-2-7-12(11)17(15)25-19/h2,4-5,7-9H,1,3,6H2,(H,23,24,25);1-2,4-5,7-9H,3,6,10H2,(H,22,23,24)
InChIKeyUKUUKZCGMDCCNM-UHFFFAOYSA-N
XLogP10.26
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.69
LogP ≤ 510.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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-(9-bromo-4-oxo-5,6-dihydro-[1,3]thiazolo[4,5-d][2]benzazepin-2-yl)-2,6-difluorobenzamide
CID 59737921
2-bromo-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-5-iodobenzamide
CID 103993871
2,6-difluoro-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 31171489
N-(4-cyclopropyl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl)-2,6-difluorobenzamide
CID 59738049
[4-[(2,6-difluorophenyl)carbamoyl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl] trifluoromethanesulfonate
CID 59737873
2-ethyl-6-fluoro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 167759087
N-(11-methoxy-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)-5-methylpyridine-3-carboxamide
CID 89278363

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1nc2c(s1)-c1ccc(I)cc1CCC2)c1c(F)cccc1F.O=C(Nc1nc2c(s1)-c1ccccc1CCC2)c1c(F)cccc1F.
What is the InChIKey of 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?
The InChIKey is UKUUKZCGMDCCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2IN2OS.C19H14F2N2OS/c20-13-4-2-5-14(21)16(13)18(25)24-19-23-15-6-1-3-10-9-11(22)7-8-12(10)17(15)26-19;20-13-8-4-9-14(21)16(13)18(24)23-19-22-15-10-3-6-11-5-1-2-7-12(11)17(15)25-19/h2,4-5,7-9H,1,3,6H2,(H,23,24,25);1-2,4-5,7-9H,3,6,10H2,(H,22,23,24).
What are the key properties of 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?
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 has a molecular weight of 838.69 g/mol, XLogP of 10.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161119929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).