N-(2,5-difluorophenyl)-2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)acetamide

C17H13F2N5O2S — CID 46860787

IUPACN-(2,5-difluorophenyl)-2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)acetamide
SMILESCc1nn2c(=O)c3c(cc(C)n3CC(=O)Nc3cc(F)ccc3F)nc2s1
InChIInChI=1S/C17H13F2N5O2S/c1-8-5-13-15(16(26)24-17(21-13)27-9(2)22-24)23(8)7-14(25)20-12-6-10(18)3-4-11(12)19/h3-6H,7H2,1-2H3,(H,20,25)
InChIKeyRMIOTIRHFNLGBK-UHFFFAOYSA-N
MW389.39 g/mol
LogP2.64
Rot. Bonds3

About N-(2,5-difluorophenyl)-2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)acetamide

N-(2,5-difluorophenyl)-2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)acetamide (PubChem CID 46860787) has the molecular formula C17H13F2N5O2S and a molecular weight of 389.39 g/mol. Its IUPAC name is N-(2,5-difluorophenyl)-2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)acetamide.

Molecular Properties

Compound NameN-(2,5-difluorophenyl)-2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)acetamide
PubChem CID46860787
Molecular FormulaC17H13F2N5O2S
Molecular Weight389.39 g/mol
Exact Mass389.08
IUPAC NameN-(2,5-difluorophenyl)-2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)acetamide
SMILESCc1nn2c(=O)c3c(cc(C)n3CC(=O)Nc3cc(F)ccc3F)nc2s1
InChIInChI=1S/C17H13F2N5O2S/c1-8-5-13-15(16(26)24-17(21-13)27-9(2)22-24)23(8)7-14(25)20-12-6-10(18)3-4-11(12)19/h3-6H,7H2,1-2H3,(H,20,25)
InChIKeyRMIOTIRHFNLGBK-UHFFFAOYSA-N
XLogP2.64
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-difluorophenyl)-2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)acetamide?
The IUPAC name of N-(2,5-difluorophenyl)-2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)acetamide (CID 46860787) is N-(2,5-difluorophenyl)-2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)acetamide.
What is the SMILES notation for N-(2,5-difluorophenyl)-2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)acetamide?
The canonical SMILES for N-(2,5-difluorophenyl)-2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)acetamide is Cc1nn2c(=O)c3c(cc(C)n3CC(=O)Nc3cc(F)ccc3F)nc2s1.
What is the InChIKey of N-(2,5-difluorophenyl)-2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)acetamide?
The InChIKey is RMIOTIRHFNLGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N5O2S/c1-8-5-13-15(16(26)24-17(21-13)27-9(2)22-24)23(8)7-14(25)20-12-6-10(18)3-4-11(12)19/h3-6H,7H2,1-2H3,(H,20,25).
What are the key properties of N-(2,5-difluorophenyl)-2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)acetamide?
N-(2,5-difluorophenyl)-2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)acetamide has a molecular weight of 389.39 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-difluorophenyl)-2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)acetamide is sourced from PubChem (CID 46860787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).