4-(2-cyclohexylethyl)-N-[2-[3-[(4-methylsulfanylphenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide

C27H41N5O3S2 — CID 22958677

IUPAC4-(2-cyclohexylethyl)-N-[2-[3-[(4-methylsulfanylphenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide
SMILESCSc1ccc(Cn2cncc2CCNC(=O)C2CN(CCC3CCCCC3)CCN2S(C)(=O)=O)cc1
InChIInChI=1S/C27H41N5O3S2/c1-36-25-10-8-23(9-11-25)19-31-21-28-18-24(31)12-14-29-27(33)26-20-30(16-17-32(26)37(2,34)35)15-13-22-6-4-3-5-7-22/h8-11,18,21-22,26H,3-7,12-17,19-20H2,1-2H3,(H,29,33)
InChIKeyVNENYJZPYNKEND-UHFFFAOYSA-N
MW547.79 g/mol
LogP3.23
Rot. Bonds11

About 4-(2-cyclohexylethyl)-N-[2-[3-[(4-methylsulfanylphenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide

4-(2-cyclohexylethyl)-N-[2-[3-[(4-methylsulfanylphenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide (PubChem CID 22958677) has the molecular formula C27H41N5O3S2 and a molecular weight of 547.79 g/mol. Its IUPAC name is 4-(2-cyclohexylethyl)-N-[2-[3-[(4-methylsulfanylphenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name4-(2-cyclohexylethyl)-N-[2-[3-[(4-methylsulfanylphenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide
PubChem CID22958677
Molecular FormulaC27H41N5O3S2
Molecular Weight547.79 g/mol
Exact Mass547.27
IUPAC Name4-(2-cyclohexylethyl)-N-[2-[3-[(4-methylsulfanylphenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide
SMILESCSc1ccc(Cn2cncc2CCNC(=O)C2CN(CCC3CCCCC3)CCN2S(C)(=O)=O)cc1
InChIInChI=1S/C27H41N5O3S2/c1-36-25-10-8-23(9-11-25)19-31-21-28-18-24(31)12-14-29-27(33)26-20-30(16-17-32(26)37(2,34)35)15-13-22-6-4-3-5-7-22/h8-11,18,21-22,26H,3-7,12-17,19-20H2,1-2H3,(H,29,33)
InChIKeyVNENYJZPYNKEND-UHFFFAOYSA-N
XLogP3.23
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.79
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexylethyl)-N-[2-[3-[(4-methylsulfanylphenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide?
The IUPAC name of 4-(2-cyclohexylethyl)-N-[2-[3-[(4-methylsulfanylphenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide (CID 22958677) is 4-(2-cyclohexylethyl)-N-[2-[3-[(4-methylsulfanylphenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide.
What is the SMILES notation for 4-(2-cyclohexylethyl)-N-[2-[3-[(4-methylsulfanylphenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide?
The canonical SMILES for 4-(2-cyclohexylethyl)-N-[2-[3-[(4-methylsulfanylphenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide is CSc1ccc(Cn2cncc2CCNC(=O)C2CN(CCC3CCCCC3)CCN2S(C)(=O)=O)cc1.
What is the InChIKey of 4-(2-cyclohexylethyl)-N-[2-[3-[(4-methylsulfanylphenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide?
The InChIKey is VNENYJZPYNKEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O3S2/c1-36-25-10-8-23(9-11-25)19-31-21-28-18-24(31)12-14-29-27(33)26-20-30(16-17-32(26)37(2,34)35)15-13-22-6-4-3-5-7-22/h8-11,18,21-22,26H,3-7,12-17,19-20H2,1-2H3,(H,29,33).
What are the key properties of 4-(2-cyclohexylethyl)-N-[2-[3-[(4-methylsulfanylphenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide?
4-(2-cyclohexylethyl)-N-[2-[3-[(4-methylsulfanylphenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide has a molecular weight of 547.79 g/mol, XLogP of 3.23, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexylethyl)-N-[2-[3-[(4-methylsulfanylphenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 22958677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).