N-[(4-methylsulfanylphenyl)methyl]-1-pyrrol-1-ylcyclohexane-1-carboxamide

C19H24N2OS — CID 46328262

IUPACN-[(4-methylsulfanylphenyl)methyl]-1-pyrrol-1-ylcyclohexane-1-carboxamide
SMILESCSc1ccc(CNC(=O)C2(n3cccc3)CCCCC2)cc1
InChIInChI=1S/C19H24N2OS/c1-23-17-9-7-16(8-10-17)15-20-18(22)19(11-3-2-4-12-19)21-13-5-6-14-21/h5-10,13-14H,2-4,11-12,15H2,1H3,(H,20,22)
InChIKeyTXOSCCKNPNTFAZ-UHFFFAOYSA-N
MW328.48 g/mol
LogP4.19
Rot. Bonds5

About N-[(4-methylsulfanylphenyl)methyl]-1-pyrrol-1-ylcyclohexane-1-carboxamide

N-[(4-methylsulfanylphenyl)methyl]-1-pyrrol-1-ylcyclohexane-1-carboxamide (PubChem CID 46328262) has the molecular formula C19H24N2OS and a molecular weight of 328.48 g/mol. Its IUPAC name is N-[(4-methylsulfanylphenyl)methyl]-1-pyrrol-1-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(4-methylsulfanylphenyl)methyl]-1-pyrrol-1-ylcyclohexane-1-carboxamide
PubChem CID46328262
Molecular FormulaC19H24N2OS
Molecular Weight328.48 g/mol
Exact Mass328.16
IUPAC NameN-[(4-methylsulfanylphenyl)methyl]-1-pyrrol-1-ylcyclohexane-1-carboxamide
SMILESCSc1ccc(CNC(=O)C2(n3cccc3)CCCCC2)cc1
InChIInChI=1S/C19H24N2OS/c1-23-17-9-7-16(8-10-17)15-20-18(22)19(11-3-2-4-12-19)21-13-5-6-14-21/h5-10,13-14H,2-4,11-12,15H2,1H3,(H,20,22)
InChIKeyTXOSCCKNPNTFAZ-UHFFFAOYSA-N
XLogP4.19
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-1-pyrrol-1-ylcyclohexane-1-carboxamide?
The IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-1-pyrrol-1-ylcyclohexane-1-carboxamide (CID 46328262) is N-[(4-methylsulfanylphenyl)methyl]-1-pyrrol-1-ylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[(4-methylsulfanylphenyl)methyl]-1-pyrrol-1-ylcyclohexane-1-carboxamide?
The canonical SMILES for N-[(4-methylsulfanylphenyl)methyl]-1-pyrrol-1-ylcyclohexane-1-carboxamide is CSc1ccc(CNC(=O)C2(n3cccc3)CCCCC2)cc1.
What is the InChIKey of N-[(4-methylsulfanylphenyl)methyl]-1-pyrrol-1-ylcyclohexane-1-carboxamide?
The InChIKey is TXOSCCKNPNTFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2OS/c1-23-17-9-7-16(8-10-17)15-20-18(22)19(11-3-2-4-12-19)21-13-5-6-14-21/h5-10,13-14H,2-4,11-12,15H2,1H3,(H,20,22).
What are the key properties of N-[(4-methylsulfanylphenyl)methyl]-1-pyrrol-1-ylcyclohexane-1-carboxamide?
N-[(4-methylsulfanylphenyl)methyl]-1-pyrrol-1-ylcyclohexane-1-carboxamide has a molecular weight of 328.48 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfanylphenyl)methyl]-1-pyrrol-1-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 46328262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).