(5S)-5-[3-chloro-7-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-1-yl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine

C21H26ClN7OS3 — CID 147895243

IUPAC(5S)-5-[3-chloro-7-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-1-yl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
SMILESC=S1(=O)C[C@@](C)(c2sc3c(N4CCC(c5nc(C)ns5)CC4)nccc3c2Cl)N=C(N)N1C
InChIInChI=1S/C21H26ClN7OS3/c1-12-25-19(32-27-12)13-6-9-29(10-7-13)18-16-14(5-8-24-18)15(22)17(31-16)21(2)11-33(4,30)28(3)20(23)26-21/h5,8,13H,4,6-7,9-11H2,1-3H3,(H2,23,26)/t21-,33?/m0/s1
InChIKeyIDECORCMUUUAPJ-KEDGCLKXSA-N
MW524.14 g/mol
LogP3.60
Rot. Bonds3

About (5S)-5-[3-chloro-7-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-1-yl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine

(5S)-5-[3-chloro-7-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-1-yl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 147895243) has the molecular formula C21H26ClN7OS3 and a molecular weight of 524.14 g/mol. Its IUPAC name is (5S)-5-[3-chloro-7-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-1-yl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5S)-5-[3-chloro-7-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-1-yl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID147895243
Molecular FormulaC21H26ClN7OS3
Molecular Weight524.14 g/mol
Exact Mass523.10
IUPAC Name(5S)-5-[3-chloro-7-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-1-yl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
SMILESC=S1(=O)C[C@@](C)(c2sc3c(N4CCC(c5nc(C)ns5)CC4)nccc3c2Cl)N=C(N)N1C
InChIInChI=1S/C21H26ClN7OS3/c1-12-25-19(32-27-12)13-6-9-29(10-7-13)18-16-14(5-8-24-18)15(22)17(31-16)21(2)11-33(4,30)28(3)20(23)26-21/h5,8,13H,4,6-7,9-11H2,1-3H3,(H2,23,26)/t21-,33?/m0/s1
InChIKeyIDECORCMUUUAPJ-KEDGCLKXSA-N
XLogP3.60
TPSA100.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.14
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (5S)-5-[3-chloro-7-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-1-yl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-chloro-7-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-1-yl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5S)-5-[3-chloro-7-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-1-yl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine (CID 147895243) is (5S)-5-[3-chloro-7-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-1-yl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5S)-5-[3-chloro-7-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-1-yl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5S)-5-[3-chloro-7-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-1-yl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine is C=S1(=O)C[C@@](C)(c2sc3c(N4CCC(c5nc(C)ns5)CC4)nccc3c2Cl)N=C(N)N1C.
What is the InChIKey of (5S)-5-[3-chloro-7-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-1-yl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is IDECORCMUUUAPJ-KEDGCLKXSA-N. The full InChI is InChI=1S/C21H26ClN7OS3/c1-12-25-19(32-27-12)13-6-9-29(10-7-13)18-16-14(5-8-24-18)15(22)17(31-16)21(2)11-33(4,30)28(3)20(23)26-21/h5,8,13H,4,6-7,9-11H2,1-3H3,(H2,23,26)/t21-,33?/m0/s1.
What are the key properties of (5S)-5-[3-chloro-7-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-1-yl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?
(5S)-5-[3-chloro-7-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-1-yl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 524.14 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-chloro-7-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-1-yl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 147895243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).