(5S,7R)-3-(4-methylphenyl)-N-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)adamantane-1-carboxamide

C23H29N3OS2 — CID 2460861

IUPAC(5S,7R)-3-(4-methylphenyl)-N-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)adamantane-1-carboxamide
SMILESCCCSc1nsc(NC(=O)C23C[C@H]4C[C@@H](C2)CC(c2ccc(C)cc2)(C4)C3)n1
InChIInChI=1S/C23H29N3OS2/c1-3-8-28-21-25-20(29-26-21)24-19(27)23-12-16-9-17(13-23)11-22(10-16,14-23)18-6-4-15(2)5-7-18/h4-7,16-17H,3,8-14H2,1-2H3,(H,24,25,26,27)/t16-,17+,22?,23?
InChIKeyIRRDMXUFVMKYER-WDXRGRCHSA-N
MW427.64 g/mol
LogP5.83
Rot. Bonds6

About (5S,7R)-3-(4-methylphenyl)-N-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)adamantane-1-carboxamide

(5S,7R)-3-(4-methylphenyl)-N-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)adamantane-1-carboxamide (PubChem CID 2460861) has the molecular formula C23H29N3OS2 and a molecular weight of 427.64 g/mol. Its IUPAC name is (5S,7R)-3-(4-methylphenyl)-N-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-(4-methylphenyl)-N-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)adamantane-1-carboxamide
PubChem CID2460861
Molecular FormulaC23H29N3OS2
Molecular Weight427.64 g/mol
Exact Mass427.18
IUPAC Name(5S,7R)-3-(4-methylphenyl)-N-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)adamantane-1-carboxamide
SMILESCCCSc1nsc(NC(=O)C23C[C@H]4C[C@@H](C2)CC(c2ccc(C)cc2)(C4)C3)n1
InChIInChI=1S/C23H29N3OS2/c1-3-8-28-21-25-20(29-26-21)24-19(27)23-12-16-9-17(13-23)11-22(10-16,14-23)18-6-4-15(2)5-7-18/h4-7,16-17H,3,8-14H2,1-2H3,(H,24,25,26,27)/t16-,17+,22?,23?
InChIKeyIRRDMXUFVMKYER-WDXRGRCHSA-N
XLogP5.83
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.64
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-(4-methylphenyl)-N-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-3-(4-methylphenyl)-N-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)adamantane-1-carboxamide (CID 2460861) is (5S,7R)-3-(4-methylphenyl)-N-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-3-(4-methylphenyl)-N-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-3-(4-methylphenyl)-N-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)adamantane-1-carboxamide is CCCSc1nsc(NC(=O)C23C[C@H]4C[C@@H](C2)CC(c2ccc(C)cc2)(C4)C3)n1.
What is the InChIKey of (5S,7R)-3-(4-methylphenyl)-N-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)adamantane-1-carboxamide?
The InChIKey is IRRDMXUFVMKYER-WDXRGRCHSA-N. The full InChI is InChI=1S/C23H29N3OS2/c1-3-8-28-21-25-20(29-26-21)24-19(27)23-12-16-9-17(13-23)11-22(10-16,14-23)18-6-4-15(2)5-7-18/h4-7,16-17H,3,8-14H2,1-2H3,(H,24,25,26,27)/t16-,17+,22?,23?.
What are the key properties of (5S,7R)-3-(4-methylphenyl)-N-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)adamantane-1-carboxamide?
(5S,7R)-3-(4-methylphenyl)-N-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)adamantane-1-carboxamide has a molecular weight of 427.64 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-(4-methylphenyl)-N-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)adamantane-1-carboxamide is sourced from PubChem (CID 2460861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).