N-(4-chloro-2-fluorophenyl)-2-(5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide

C16H10ClFN4O2S — CID 22552458

IUPACN-(4-chloro-2-fluorophenyl)-2-(5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide
SMILESO=C(CSc1nncn2c1cc1occc12)Nc1ccc(Cl)cc1F
InChIInChI=1S/C16H10ClFN4O2S/c17-9-1-2-11(10(18)5-9)20-15(23)7-25-16-13-6-14-12(3-4-24-14)22(13)8-19-21-16/h1-6,8H,7H2,(H,20,23)
InChIKeyKJOWJTYMTYMJOD-UHFFFAOYSA-N
MW376.80 g/mol
LogP4.00
Rot. Bonds4

About N-(4-chloro-2-fluorophenyl)-2-(5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide

N-(4-chloro-2-fluorophenyl)-2-(5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide (PubChem CID 22552458) has the molecular formula C16H10ClFN4O2S and a molecular weight of 376.80 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-(5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-2-(5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide
PubChem CID22552458
Molecular FormulaC16H10ClFN4O2S
Molecular Weight376.80 g/mol
Exact Mass376.02
IUPAC NameN-(4-chloro-2-fluorophenyl)-2-(5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide
SMILESO=C(CSc1nncn2c1cc1occc12)Nc1ccc(Cl)cc1F
InChIInChI=1S/C16H10ClFN4O2S/c17-9-1-2-11(10(18)5-9)20-15(23)7-25-16-13-6-14-12(3-4-24-14)22(13)8-19-21-16/h1-6,8H,7H2,(H,20,23)
InChIKeyKJOWJTYMTYMJOD-UHFFFAOYSA-N
XLogP4.00
TPSA72.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(4-chloro-2-fluorophenyl)-2-(5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide with MolForge

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Related Compounds

N-(4-chloro-2-fluorophenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8987716
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CID 743539
N-(4-chloro-2-fluorophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4817835
N-(4-chloro-2-hydroxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9350372
N-(4-chloro-2-fluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16538173
N-(4-chloro-2-fluorophenyl)-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9211542
N-(2,4-dichlorophenyl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide
CID 7467411
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 2703815
N-(4-chloro-2-fluorophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 16536659
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 4041383
N-(4-chloro-2-fluorophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6416583
N-(2,4-difluorophenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17435197

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2-(5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-(5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide (CID 22552458) is N-(4-chloro-2-fluorophenyl)-2-(5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-(5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-(5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide is O=C(CSc1nncn2c1cc1occc12)Nc1ccc(Cl)cc1F.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-(5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide?
The InChIKey is KJOWJTYMTYMJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN4O2S/c17-9-1-2-11(10(18)5-9)20-15(23)7-25-16-13-6-14-12(3-4-24-14)22(13)8-19-21-16/h1-6,8H,7H2,(H,20,23).
What are the key properties of N-(4-chloro-2-fluorophenyl)-2-(5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide?
N-(4-chloro-2-fluorophenyl)-2-(5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide has a molecular weight of 376.80 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-2-(5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide is sourced from PubChem (CID 22552458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).