N-[4-tert-butylsulfanyl-3-(2-methylpropyl)phenyl]-3-methylpyrazine-2-carboxamide

C20H27N3OS — CID 12002229

IUPACN-[4-tert-butylsulfanyl-3-(2-methylpropyl)phenyl]-3-methylpyrazine-2-carboxamide
SMILESCc1nccnc1C(=O)Nc1ccc(SC(C)(C)C)c(CC(C)C)c1
InChIInChI=1S/C20H27N3OS/c1-13(2)11-15-12-16(7-8-17(15)25-20(4,5)6)23-19(24)18-14(3)21-9-10-22-18/h7-10,12-13H,11H2,1-6H3,(H,23,24)
InChIKeyPUIAXTBWKFPQPC-UHFFFAOYSA-N
MW357.52 g/mol
LogP5.13
Rot. Bonds5

About N-[4-tert-butylsulfanyl-3-(2-methylpropyl)phenyl]-3-methylpyrazine-2-carboxamide

N-[4-tert-butylsulfanyl-3-(2-methylpropyl)phenyl]-3-methylpyrazine-2-carboxamide (PubChem CID 12002229) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is N-[4-tert-butylsulfanyl-3-(2-methylpropyl)phenyl]-3-methylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[4-tert-butylsulfanyl-3-(2-methylpropyl)phenyl]-3-methylpyrazine-2-carboxamide
PubChem CID12002229
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC NameN-[4-tert-butylsulfanyl-3-(2-methylpropyl)phenyl]-3-methylpyrazine-2-carboxamide
SMILESCc1nccnc1C(=O)Nc1ccc(SC(C)(C)C)c(CC(C)C)c1
InChIInChI=1S/C20H27N3OS/c1-13(2)11-15-12-16(7-8-17(15)25-20(4,5)6)23-19(24)18-14(3)21-9-10-22-18/h7-10,12-13H,11H2,1-6H3,(H,23,24)
InChIKeyPUIAXTBWKFPQPC-UHFFFAOYSA-N
XLogP5.13
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.52
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-ethoxy-3-(2-methylpropyl)phenyl]-3-methylpyrazine-2-carboxamide
CID 12002233
4-[[4-methyl-6-(2-methylpropyl)-5-propan-2-ylpyridine-2-carbonyl]amino]benzoic acid
CID 171085312
N-[2,2-dimethyl-1-(2-methylphenyl)propyl]-3-methylpyrazine-2-carboxamide
CID 154842733
N-(3-chloro-4-methylphenyl)-3-(hydroxymethyl)pyrazine-2-carboxamide
CID 20866916
3-methyl-N-(3-methyl-4-sulfamoylphenyl)pyridine-2-carboxamide
CID 62339318
N-(3,4-dimethylphenyl)-5-(2-methylpropylamino)pyridine-2-carboxamide
CID 109181294
2,3-dimethyl-N-(4-propan-2-ylphenyl)pyridine-4-carboxamide
CID 110858169
5-methyl-N-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide
CID 110858119
N-butyl-3-methylpyrazine-2-carboxamide
CID 130272239
3-bromo-N-(3-methyl-4-sulfamoylphenyl)pyridine-2-carboxamide
CID 107519556
N-(3-amino-4-methylphenyl)-3-methyl-4-(trifluoromethyl)pyridine-2-carboxamide
CID 164905798
N-(3-chloro-4-methylphenyl)-3-fluoropyridine-2-carboxamide
CID 110474858

Frequently Asked Questions

What is the IUPAC name of N-[4-tert-butylsulfanyl-3-(2-methylpropyl)phenyl]-3-methylpyrazine-2-carboxamide?
The IUPAC name of N-[4-tert-butylsulfanyl-3-(2-methylpropyl)phenyl]-3-methylpyrazine-2-carboxamide (CID 12002229) is N-[4-tert-butylsulfanyl-3-(2-methylpropyl)phenyl]-3-methylpyrazine-2-carboxamide.
What is the SMILES notation for N-[4-tert-butylsulfanyl-3-(2-methylpropyl)phenyl]-3-methylpyrazine-2-carboxamide?
The canonical SMILES for N-[4-tert-butylsulfanyl-3-(2-methylpropyl)phenyl]-3-methylpyrazine-2-carboxamide is Cc1nccnc1C(=O)Nc1ccc(SC(C)(C)C)c(CC(C)C)c1.
What is the InChIKey of N-[4-tert-butylsulfanyl-3-(2-methylpropyl)phenyl]-3-methylpyrazine-2-carboxamide?
The InChIKey is PUIAXTBWKFPQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-13(2)11-15-12-16(7-8-17(15)25-20(4,5)6)23-19(24)18-14(3)21-9-10-22-18/h7-10,12-13H,11H2,1-6H3,(H,23,24).
What are the key properties of N-[4-tert-butylsulfanyl-3-(2-methylpropyl)phenyl]-3-methylpyrazine-2-carboxamide?
N-[4-tert-butylsulfanyl-3-(2-methylpropyl)phenyl]-3-methylpyrazine-2-carboxamide has a molecular weight of 357.52 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-tert-butylsulfanyl-3-(2-methylpropyl)phenyl]-3-methylpyrazine-2-carboxamide is sourced from PubChem (CID 12002229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).