(2R)-N-(5-chloro-2-methylphenyl)-2-[(12-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]butanamide

C20H19ClN4OS2 — CID 92686869

IUPAC(2R)-N-(5-chloro-2-methylphenyl)-2-[(12-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]butanamide
SMILESCC[C@@H](Sc1nnc(C)n2c1cc1sccc12)C(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C20H19ClN4OS2/c1-4-17(19(26)22-14-9-13(21)6-5-11(14)2)28-20-16-10-18-15(7-8-27-18)25(16)12(3)23-24-20/h5-10,17H,4H2,1-3H3,(H,22,26)/t17-/m1/s1
InChIKeyFHZSCLKRGTXJRC-QGZVFWFLSA-N
MW430.99 g/mol
LogP5.72
Rot. Bonds5

About (2R)-N-(5-chloro-2-methylphenyl)-2-[(12-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]butanamide

(2R)-N-(5-chloro-2-methylphenyl)-2-[(12-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]butanamide (PubChem CID 92686869) has the molecular formula C20H19ClN4OS2 and a molecular weight of 430.99 g/mol. Its IUPAC name is (2R)-N-(5-chloro-2-methylphenyl)-2-[(12-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]butanamide.

Molecular Properties

Compound Name(2R)-N-(5-chloro-2-methylphenyl)-2-[(12-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]butanamide
PubChem CID92686869
Molecular FormulaC20H19ClN4OS2
Molecular Weight430.99 g/mol
Exact Mass430.07
IUPAC Name(2R)-N-(5-chloro-2-methylphenyl)-2-[(12-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]butanamide
SMILESCC[C@@H](Sc1nnc(C)n2c1cc1sccc12)C(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C20H19ClN4OS2/c1-4-17(19(26)22-14-9-13(21)6-5-11(14)2)28-20-16-10-18-15(7-8-27-18)25(16)12(3)23-24-20/h5-10,17H,4H2,1-3H3,(H,22,26)/t17-/m1/s1
InChIKeyFHZSCLKRGTXJRC-QGZVFWFLSA-N
XLogP5.72
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.99
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-N-(5-chloro-2-methylphenyl)-2-[(12-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]butanamide 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

(2R)-2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-(2-methoxyphenyl)butanamide
CID 92686885
N-(5-chloro-2-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
CID 46303864
N-(5-chloro-2-methylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 21013320
2-(3-acetamidophenyl)sulfanyl-N-(5-chloro-2-methylphenyl)butanamide
CID 18901086
2-[(12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-(2-fluorophenyl)butanamide
CID 22552417
2-(1H-benzimidazol-2-ylsulfanyl)-N-(5-chloro-2-methylphenyl)butanamide
CID 23772194
N-(5-chloro-2-methylphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylbutanamide
CID 46302000
N-(5-chloro-2-methylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 46622670
(2R)-N-(4-chloro-2-methylphenyl)-2-(4-chlorophenyl)sulfanylbutanamide
CID 38020183
(2R)-2-amino-N-(5-chloro-2-methylphenyl)-4-methylsulfanylbutanamide
CID 104906873
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)butanamide
CID 23858516
(2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)propanamide
CID 8939030

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(5-chloro-2-methylphenyl)-2-[(12-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]butanamide?
The IUPAC name of (2R)-N-(5-chloro-2-methylphenyl)-2-[(12-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]butanamide (CID 92686869) is (2R)-N-(5-chloro-2-methylphenyl)-2-[(12-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]butanamide.
What is the SMILES notation for (2R)-N-(5-chloro-2-methylphenyl)-2-[(12-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]butanamide?
The canonical SMILES for (2R)-N-(5-chloro-2-methylphenyl)-2-[(12-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]butanamide is CC[C@@H](Sc1nnc(C)n2c1cc1sccc12)C(=O)Nc1cc(Cl)ccc1C.
What is the InChIKey of (2R)-N-(5-chloro-2-methylphenyl)-2-[(12-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]butanamide?
The InChIKey is FHZSCLKRGTXJRC-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H19ClN4OS2/c1-4-17(19(26)22-14-9-13(21)6-5-11(14)2)28-20-16-10-18-15(7-8-27-18)25(16)12(3)23-24-20/h5-10,17H,4H2,1-3H3,(H,22,26)/t17-/m1/s1.
What are the key properties of (2R)-N-(5-chloro-2-methylphenyl)-2-[(12-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]butanamide?
(2R)-N-(5-chloro-2-methylphenyl)-2-[(12-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]butanamide has a molecular weight of 430.99 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(5-chloro-2-methylphenyl)-2-[(12-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]butanamide is sourced from PubChem (CID 92686869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).