N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide

C18H14ClF3N4O2S2 — CID 40949507

IUPACN-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C18H14ClF3N4O2S2/c1-26-16(28)13-9-3-2-4-11(9)30-15(13)25-17(26)29-7-12(27)24-14-10(19)5-8(6-23-14)18(20,21)22/h5-6H,2-4,7H2,1H3,(H,23,24,27)
InChIKeyFRXDEOAXSMEBDW-UHFFFAOYSA-N
MW474.92 g/mol
LogP4.28
Rot. Bonds4

About N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide

N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide (PubChem CID 40949507) has the molecular formula C18H14ClF3N4O2S2 and a molecular weight of 474.92 g/mol. Its IUPAC name is N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
PubChem CID40949507
Molecular FormulaC18H14ClF3N4O2S2
Molecular Weight474.92 g/mol
Exact Mass474.02
IUPAC NameN-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C18H14ClF3N4O2S2/c1-26-16(28)13-9-3-2-4-11(9)30-15(13)25-17(26)29-7-12(27)24-14-10(19)5-8(6-23-14)18(20,21)22/h5-6H,2-4,7H2,1H3,(H,23,24,27)
InChIKeyFRXDEOAXSMEBDW-UHFFFAOYSA-N
XLogP4.28
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.92
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]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-chloro-5-(trifluoromethyl)phenyl]-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2218751
2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 40949362
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 40949522
2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 40781429
N-(3-chloro-4-methylphenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 40949396
N-(5-chloro-2-pyridinyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2491253
N-(4-fluorophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 1176461
N-[(2-chlorophenyl)methyl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2491500
N-(2,4-dimethylphenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 7739203
N-(2-chloro-4-nitrophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 40948343
N-(3-chloro-4-cyanophenyl)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3991649
N-(5-chloro-2-cyanophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 112776377

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?
The IUPAC name of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide (CID 40949507) is N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?
The canonical SMILES for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide is Cn1c(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)nc2sc3c(c2c1=O)CCC3.
What is the InChIKey of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?
The InChIKey is FRXDEOAXSMEBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O2S2/c1-26-16(28)13-9-3-2-4-11(9)30-15(13)25-17(26)29-7-12(27)24-14-10(19)5-8(6-23-14)18(20,21)22/h5-6H,2-4,7H2,1H3,(H,23,24,27).
What are the key properties of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide has a molecular weight of 474.92 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide is sourced from PubChem (CID 40949507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).