N-(2-chloro-4-fluorophenyl)-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

C17H13ClFN5O2S — CID 53019645

IUPACN-(2-chloro-4-fluorophenyl)-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)Nc3ccc(F)cc3Cl)nc2s1
InChIInChI=1S/C17H13ClFN5O2S/c1-8-5-13-15(16(26)24-17(21-13)27-9(2)22-24)23(8)7-14(25)20-12-4-3-10(19)6-11(12)18/h3-6H,7H2,1-2H3,(H,20,25)
InChIKeyQTCMOAUIBLEVFY-UHFFFAOYSA-N
MW405.84 g/mol
LogP3.15
Rot. Bonds3

About N-(2-chloro-4-fluorophenyl)-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-chloro-4-fluorophenyl)-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 53019645) has the molecular formula C17H13ClFN5O2S and a molecular weight of 405.84 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-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-chloro-4-fluorophenyl)-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 CID53019645
Molecular FormulaC17H13ClFN5O2S
Molecular Weight405.84 g/mol
Exact Mass405.05
IUPAC NameN-(2-chloro-4-fluorophenyl)-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)Nc3ccc(F)cc3Cl)nc2s1
InChIInChI=1S/C17H13ClFN5O2S/c1-8-5-13-15(16(26)24-17(21-13)27-9(2)22-24)23(8)7-14(25)20-12-4-3-10(19)6-11(12)18/h3-6H,7H2,1-2H3,(H,20,25)
InChIKeyQTCMOAUIBLEVFY-UHFFFAOYSA-N
XLogP3.15
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2-chloro-4-fluorophenyl)-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 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

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
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)-N-(3-methylphenyl)acetamide
CID 53019616
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)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 53019629
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)-N,N-diethylacetamide
CID 46860784
N-(2-chloro-5-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide
CID 51370036
N-(2-chloro-4-fluorophenyl)-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53023243
N-(2-chloro-4-fluorophenyl)-2-[4-methyl-2-(3-methylanilino)-6-oxopyrimidin-1-yl]acetamide
CID 53201917
N-(2-chloro-4-fluorophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 16552871
N-(2-chloro-4-fluorophenyl)-2-(1-oxoisoquinolin-2-yl)acetamide
CID 9354365
N-(2-chloro-4-fluorophenyl)-2-[1-methyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]acetamide
CID 38665433
N-(2,4-difluorophenyl)-2-(2,5-dimethylpyrrol-1-yl)acetamide
CID 110688890
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 108806521

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-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-chloro-4-fluorophenyl)-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 53019645) is N-(2-chloro-4-fluorophenyl)-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-chloro-4-fluorophenyl)-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-chloro-4-fluorophenyl)-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)Nc3ccc(F)cc3Cl)nc2s1.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-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 QTCMOAUIBLEVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN5O2S/c1-8-5-13-15(16(26)24-17(21-13)27-9(2)22-24)23(8)7-14(25)20-12-4-3-10(19)6-11(12)18/h3-6H,7H2,1-2H3,(H,20,25).
What are the key properties of N-(2-chloro-4-fluorophenyl)-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-chloro-4-fluorophenyl)-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 405.84 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-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 53019645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).