N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]sulfanylpyridine-2-carboxamide

C25H28N8O2S3 — CID 25066601

IUPACN-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]sulfanylpyridine-2-carboxamide
SMILESCc1nsc(NC(=O)c2nc(Sc3nncn3C)ccc2Sc2ccc(O[C@@H]3CCN(C(C)C)C3)cc2)n1
InChIInChI=1S/C25H28N8O2S3/c1-15(2)33-12-11-18(13-33)35-17-5-7-19(8-6-17)36-20-9-10-21(37-25-30-26-14-32(25)4)28-22(20)23(34)29-24-27-16(3)31-38-24/h5-10,14-15,18H,11-13H2,1-4H3,(H,27,29,31,34)/t18-/m1/s1
InChIKeyANMQMFBBUMTIFR-GOSISDBHSA-N
MW568.75 g/mol
LogP4.79
Rot. Bonds9

About N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]sulfanylpyridine-2-carboxamide

N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]sulfanylpyridine-2-carboxamide (PubChem CID 25066601) has the molecular formula C25H28N8O2S3 and a molecular weight of 568.75 g/mol. Its IUPAC name is N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]sulfanylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]sulfanylpyridine-2-carboxamide
PubChem CID25066601
Molecular FormulaC25H28N8O2S3
Molecular Weight568.75 g/mol
Exact Mass568.15
IUPAC NameN-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]sulfanylpyridine-2-carboxamide
SMILESCc1nsc(NC(=O)c2nc(Sc3nncn3C)ccc2Sc2ccc(O[C@@H]3CCN(C(C)C)C3)cc2)n1
InChIInChI=1S/C25H28N8O2S3/c1-15(2)33-12-11-18(13-33)35-17-5-7-19(8-6-17)36-20-9-10-21(37-25-30-26-14-32(25)4)28-22(20)23(34)29-24-27-16(3)31-38-24/h5-10,14-15,18H,11-13H2,1-4H3,(H,27,29,31,34)/t18-/m1/s1
InChIKeyANMQMFBBUMTIFR-GOSISDBHSA-N
XLogP4.79
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.75
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]sulfanylpyridine-2-carboxamide?
The IUPAC name of N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]sulfanylpyridine-2-carboxamide (CID 25066601) is N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]sulfanylpyridine-2-carboxamide.
What is the SMILES notation for N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]sulfanylpyridine-2-carboxamide?
The canonical SMILES for N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]sulfanylpyridine-2-carboxamide is Cc1nsc(NC(=O)c2nc(Sc3nncn3C)ccc2Sc2ccc(O[C@@H]3CCN(C(C)C)C3)cc2)n1.
What is the InChIKey of N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]sulfanylpyridine-2-carboxamide?
The InChIKey is ANMQMFBBUMTIFR-GOSISDBHSA-N. The full InChI is InChI=1S/C25H28N8O2S3/c1-15(2)33-12-11-18(13-33)35-17-5-7-19(8-6-17)36-20-9-10-21(37-25-30-26-14-32(25)4)28-22(20)23(34)29-24-27-16(3)31-38-24/h5-10,14-15,18H,11-13H2,1-4H3,(H,27,29,31,34)/t18-/m1/s1.
What are the key properties of N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]sulfanylpyridine-2-carboxamide?
N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]sulfanylpyridine-2-carboxamide has a molecular weight of 568.75 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]sulfanylpyridine-2-carboxamide is sourced from PubChem (CID 25066601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).