4-methyl-N-[2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]phenyl]piperazine-1-carboxamide

C24H33N3OS — CID 22985671

IUPAC4-methyl-N-[2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]phenyl]piperazine-1-carboxamide
SMILESCc1c(C)c(C)c(CSc2ccccc2NC(=O)N2CCN(C)CC2)c(C)c1C
InChIInChI=1S/C24H33N3OS/c1-16-17(2)19(4)21(20(5)18(16)3)15-29-23-10-8-7-9-22(23)25-24(28)27-13-11-26(6)12-14-27/h7-10H,11-15H2,1-6H3,(H,25,28)
InChIKeyZIVULMZAUHIHLR-UHFFFAOYSA-N
MW411.62 g/mol
LogP5.30
Rot. Bonds4

About 4-methyl-N-[2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]phenyl]piperazine-1-carboxamide

4-methyl-N-[2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]phenyl]piperazine-1-carboxamide (PubChem CID 22985671) has the molecular formula C24H33N3OS and a molecular weight of 411.62 g/mol. Its IUPAC name is 4-methyl-N-[2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]phenyl]piperazine-1-carboxamide
PubChem CID22985671
Molecular FormulaC24H33N3OS
Molecular Weight411.62 g/mol
Exact Mass411.23
IUPAC Name4-methyl-N-[2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]phenyl]piperazine-1-carboxamide
SMILESCc1c(C)c(C)c(CSc2ccccc2NC(=O)N2CCN(C)CC2)c(C)c1C
InChIInChI=1S/C24H33N3OS/c1-16-17(2)19(4)21(20(5)18(16)3)15-29-23-10-8-7-9-22(23)25-24(28)27-13-11-26(6)12-14-27/h7-10H,11-15H2,1-6H3,(H,25,28)
InChIKeyZIVULMZAUHIHLR-UHFFFAOYSA-N
XLogP5.30
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.62
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 74246994
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CID 13178286
N-(3-bromo-2-methylphenyl)-4-methylpiperazine-1-carboxamide
CID 11507872
ethyl 4-[(2-methylsulfanylphenyl)carbamoyl]piperazine-1-carboxylate
CID 3351841
N-(2-hydroxyphenyl)-4-methyl-1,4-diazepane-1-carboxamide
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(4S)-4-amino-N-[2-[(4-methylphenyl)methylsulfanyl]phenyl]azepane-1-carboxamide
CID 125173543
2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 61193391
N-(2-ethylsulfanylphenyl)-4-(thian-4-yl)piperazine-1-carboxamide
CID 74241674
3-[(4-methylpiperazine-1-carbonyl)amino]pyridine-2-carboxylic acid
CID 113447866
N-[2-[(5-amino-2-pyridinyl)amino]phenyl]-4-methylpiperazine-1-carboxamide
CID 110178200
(3R,5S)-3,5-dimethyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide
CID 51945547
N-(2-methylsulfanylphenyl)-4-pyridin-4-ylpiperazine-1-carboxamide
CID 86987118

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-methyl-N-[2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]phenyl]piperazine-1-carboxamide (CID 22985671) is 4-methyl-N-[2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-methyl-N-[2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-methyl-N-[2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]phenyl]piperazine-1-carboxamide is Cc1c(C)c(C)c(CSc2ccccc2NC(=O)N2CCN(C)CC2)c(C)c1C.
What is the InChIKey of 4-methyl-N-[2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]phenyl]piperazine-1-carboxamide?
The InChIKey is ZIVULMZAUHIHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3OS/c1-16-17(2)19(4)21(20(5)18(16)3)15-29-23-10-8-7-9-22(23)25-24(28)27-13-11-26(6)12-14-27/h7-10H,11-15H2,1-6H3,(H,25,28).
What are the key properties of 4-methyl-N-[2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]phenyl]piperazine-1-carboxamide?
4-methyl-N-[2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]phenyl]piperazine-1-carboxamide has a molecular weight of 411.62 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 22985671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).