3-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfanyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide

C23H24N8O2S3 — CID 25067003

IUPAC3-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfanyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide
SMILESCc1nsc(NC(=O)c2nc(Sc3nncn3C)ccc2Sc2ccc(O[C@H]3CCN(C)C3)cc2)n1
InChIInChI=1S/C23H24N8O2S3/c1-14-25-22(36-29-14)27-21(32)20-18(8-9-19(26-20)35-23-28-24-13-31(23)3)34-17-6-4-15(5-7-17)33-16-10-11-30(2)12-16/h4-9,13,16H,10-12H2,1-3H3,(H,25,27,29,32)/t16-/m0/s1
InChIKeyPPHCJLWWLMVKRX-INIZCTEOSA-N
MW540.70 g/mol
LogP4.01
Rot. Bonds8

About 3-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfanyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide

3-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfanyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide (PubChem CID 25067003) has the molecular formula C23H24N8O2S3 and a molecular weight of 540.70 g/mol. Its IUPAC name is 3-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfanyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfanyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide
PubChem CID25067003
Molecular FormulaC23H24N8O2S3
Molecular Weight540.70 g/mol
Exact Mass540.12
IUPAC Name3-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfanyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide
SMILESCc1nsc(NC(=O)c2nc(Sc3nncn3C)ccc2Sc2ccc(O[C@H]3CCN(C)C3)cc2)n1
InChIInChI=1S/C23H24N8O2S3/c1-14-25-22(36-29-14)27-21(32)20-18(8-9-19(26-20)35-23-28-24-13-31(23)3)34-17-6-4-15(5-7-17)33-16-10-11-30(2)12-16/h4-9,13,16H,10-12H2,1-3H3,(H,25,27,29,32)/t16-/m0/s1
InChIKeyPPHCJLWWLMVKRX-INIZCTEOSA-N
XLogP4.01
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfanyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide?
The IUPAC name of 3-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfanyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide (CID 25067003) is 3-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfanyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide.
What is the SMILES notation for 3-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfanyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide?
The canonical SMILES for 3-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfanyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide is Cc1nsc(NC(=O)c2nc(Sc3nncn3C)ccc2Sc2ccc(O[C@H]3CCN(C)C3)cc2)n1.
What is the InChIKey of 3-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfanyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide?
The InChIKey is PPHCJLWWLMVKRX-INIZCTEOSA-N. The full InChI is InChI=1S/C23H24N8O2S3/c1-14-25-22(36-29-14)27-21(32)20-18(8-9-19(26-20)35-23-28-24-13-31(23)3)34-17-6-4-15(5-7-17)33-16-10-11-30(2)12-16/h4-9,13,16H,10-12H2,1-3H3,(H,25,27,29,32)/t16-/m0/s1.
What are the key properties of 3-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfanyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide?
3-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfanyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide has a molecular weight of 540.70 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfanyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide is sourced from PubChem (CID 25067003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).