N-[4-[4-[5-(2-methoxyethoxy)pyrazin-2-yl]sulfanyl-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide;4-methylbenzenesulfonic acid

C31H31N5O6S3 — CID 71586372

IUPACN-[4-[4-[5-(2-methoxyethoxy)pyrazin-2-yl]sulfanyl-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide;4-methylbenzenesulfonic acid
SMILESCOCCOc1cnc(Sc2cc(C)c(-c3csc(NC(=O)c4ccncc4)n3)c(C)c2)cn1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C24H23N5O3S2.C7H8O3S/c1-15-10-18(34-21-13-26-20(12-27-21)32-9-8-31-3)11-16(2)22(15)19-14-33-24(28-19)29-23(30)17-4-6-25-7-5-17;1-6-2-4-7(5-3-6)11(8,9)10/h4-7,10-14H,8-9H2,1-3H3,(H,28,29,30);2-5H,1H3,(H,8,9,10)
InChIKeyOUJWEAVKLYQREM-UHFFFAOYSA-N
MW665.82 g/mol
LogP6.28
Rot. Bonds10

About N-[4-[4-[5-(2-methoxyethoxy)pyrazin-2-yl]sulfanyl-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide;4-methylbenzenesulfonic acid

N-[4-[4-[5-(2-methoxyethoxy)pyrazin-2-yl]sulfanyl-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide;4-methylbenzenesulfonic acid (PubChem CID 71586372) has the molecular formula C31H31N5O6S3 and a molecular weight of 665.82 g/mol. Its IUPAC name is N-[4-[4-[5-(2-methoxyethoxy)pyrazin-2-yl]sulfanyl-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide;4-methylbenzenesulfonic acid.

Molecular Properties

Compound NameN-[4-[4-[5-(2-methoxyethoxy)pyrazin-2-yl]sulfanyl-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide;4-methylbenzenesulfonic acid
PubChem CID71586372
Molecular FormulaC31H31N5O6S3
Molecular Weight665.82 g/mol
Exact Mass665.14
IUPAC NameN-[4-[4-[5-(2-methoxyethoxy)pyrazin-2-yl]sulfanyl-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide;4-methylbenzenesulfonic acid
SMILESCOCCOc1cnc(Sc2cc(C)c(-c3csc(NC(=O)c4ccncc4)n3)c(C)c2)cn1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C24H23N5O3S2.C7H8O3S/c1-15-10-18(34-21-13-26-20(12-27-21)32-9-8-31-3)11-16(2)22(15)19-14-33-24(28-19)29-23(30)17-4-6-25-7-5-17;1-6-2-4-7(5-3-6)11(8,9)10/h4-7,10-14H,8-9H2,1-3H3,(H,28,29,30);2-5H,1H3,(H,8,9,10)
InChIKeyOUJWEAVKLYQREM-UHFFFAOYSA-N
XLogP6.28
TPSA153.49 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500665.82
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[5-(2-methoxyethoxy)pyrazin-2-yl]sulfanyl-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide;4-methylbenzenesulfonic acid?
The IUPAC name of N-[4-[4-[5-(2-methoxyethoxy)pyrazin-2-yl]sulfanyl-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide;4-methylbenzenesulfonic acid (CID 71586372) is N-[4-[4-[5-(2-methoxyethoxy)pyrazin-2-yl]sulfanyl-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide;4-methylbenzenesulfonic acid.
What is the SMILES notation for N-[4-[4-[5-(2-methoxyethoxy)pyrazin-2-yl]sulfanyl-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide;4-methylbenzenesulfonic acid?
The canonical SMILES for N-[4-[4-[5-(2-methoxyethoxy)pyrazin-2-yl]sulfanyl-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide;4-methylbenzenesulfonic acid is COCCOc1cnc(Sc2cc(C)c(-c3csc(NC(=O)c4ccncc4)n3)c(C)c2)cn1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of N-[4-[4-[5-(2-methoxyethoxy)pyrazin-2-yl]sulfanyl-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide;4-methylbenzenesulfonic acid?
The InChIKey is OUJWEAVKLYQREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S2.C7H8O3S/c1-15-10-18(34-21-13-26-20(12-27-21)32-9-8-31-3)11-16(2)22(15)19-14-33-24(28-19)29-23(30)17-4-6-25-7-5-17;1-6-2-4-7(5-3-6)11(8,9)10/h4-7,10-14H,8-9H2,1-3H3,(H,28,29,30);2-5H,1H3,(H,8,9,10).
What are the key properties of N-[4-[4-[5-(2-methoxyethoxy)pyrazin-2-yl]sulfanyl-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide;4-methylbenzenesulfonic acid?
N-[4-[4-[5-(2-methoxyethoxy)pyrazin-2-yl]sulfanyl-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide;4-methylbenzenesulfonic acid has a molecular weight of 665.82 g/mol, XLogP of 6.28, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[5-(2-methoxyethoxy)pyrazin-2-yl]sulfanyl-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide;4-methylbenzenesulfonic acid is sourced from PubChem (CID 71586372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).