N-(4-tert-butylphenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carboxamide

C22H29N3OS — CID 3690834

IUPACN-(4-tert-butylphenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carboxamide
SMILESCSc1ccccc1N1CCN(C(=O)Nc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C22H29N3OS/c1-22(2,3)17-9-11-18(12-10-17)23-21(26)25-15-13-24(14-16-25)19-7-5-6-8-20(19)27-4/h5-12H,13-16H2,1-4H3,(H,23,26)
InChIKeySUMKEAAAGJEPPL-UHFFFAOYSA-N
MW383.56 g/mol
LogP5.06
Rot. Bonds3

About N-(4-tert-butylphenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carboxamide

N-(4-tert-butylphenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carboxamide (PubChem CID 3690834) has the molecular formula C22H29N3OS and a molecular weight of 383.56 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carboxamide
PubChem CID3690834
Molecular FormulaC22H29N3OS
Molecular Weight383.56 g/mol
Exact Mass383.20
IUPAC NameN-(4-tert-butylphenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carboxamide
SMILESCSc1ccccc1N1CCN(C(=O)Nc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C22H29N3OS/c1-22(2,3)17-9-11-18(12-10-17)23-21(26)25-15-13-24(14-16-25)19-7-5-6-8-20(19)27-4/h5-12H,13-16H2,1-4H3,(H,23,26)
InChIKeySUMKEAAAGJEPPL-UHFFFAOYSA-N
XLogP5.06
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.56
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-methylsulfanylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 3497239
N-(4-tert-butylphenyl)-4-(2,6-difluorophenyl)piperazine-1-carboxamide
CID 113112711
N-(4-tert-butylphenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108884869
4-(2-ethylphenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113111996
methyl 4-[(4-tert-butylphenyl)carbamoyl]piperazine-1-carboxylate
CID 108884940
1-(4-tert-butylphenyl)sulfonyl-4-(2-methylsulfanylphenyl)piperazine
CID 4996297
N-(4-tert-butylphenyl)-4-ethylpiperazine-1-carboxamide
CID 108884847
N-(4-tert-butylphenyl)-4-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide
CID 113112691
N-(2-methoxy-5-methylphenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carboxamide
CID 23881277
[4-(2-methylsulfanylphenyl)piperazin-1-yl]-piperazin-1-ylmethanone
CID 143176382
N-(2-methoxyquinolin-3-yl)-4-(2-methylsulfanylphenyl)piperazine-1-carboxamide
CID 19357177
N-(4-acetylphenyl)-4-(2-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113112277

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carboxamide (CID 3690834) is N-(4-tert-butylphenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carboxamide is CSc1ccccc1N1CCN(C(=O)Nc2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of N-(4-tert-butylphenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carboxamide?
The InChIKey is SUMKEAAAGJEPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3OS/c1-22(2,3)17-9-11-18(12-10-17)23-21(26)25-15-13-24(14-16-25)19-7-5-6-8-20(19)27-4/h5-12H,13-16H2,1-4H3,(H,23,26).
What are the key properties of N-(4-tert-butylphenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carboxamide?
N-(4-tert-butylphenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carboxamide has a molecular weight of 383.56 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 3690834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).