N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-N,3-dimethyl-2-methylsulfanylimidazole-4-carboxamide

C22H33N5O2S — CID 11305004

IUPACN-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-N,3-dimethyl-2-methylsulfanylimidazole-4-carboxamide
SMILESCOc1ccccc1N1CCN(CCCCN(C)C(=O)c2cnc(SC)n2C)CC1
InChIInChI=1S/C22H33N5O2S/c1-24(21(28)19-17-23-22(30-4)25(19)2)11-7-8-12-26-13-15-27(16-14-26)18-9-5-6-10-20(18)29-3/h5-6,9-10,17H,7-8,11-16H2,1-4H3
InChIKeyMBEBZYYQDJWIQE-UHFFFAOYSA-N
MW431.61 g/mol
LogP2.83
Rot. Bonds9

About N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-N,3-dimethyl-2-methylsulfanylimidazole-4-carboxamide

N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-N,3-dimethyl-2-methylsulfanylimidazole-4-carboxamide (PubChem CID 11305004) has the molecular formula C22H33N5O2S and a molecular weight of 431.61 g/mol. Its IUPAC name is N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-N,3-dimethyl-2-methylsulfanylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-N,3-dimethyl-2-methylsulfanylimidazole-4-carboxamide
PubChem CID11305004
Molecular FormulaC22H33N5O2S
Molecular Weight431.61 g/mol
Exact Mass431.24
IUPAC NameN-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-N,3-dimethyl-2-methylsulfanylimidazole-4-carboxamide
SMILESCOc1ccccc1N1CCN(CCCCN(C)C(=O)c2cnc(SC)n2C)CC1
InChIInChI=1S/C22H33N5O2S/c1-24(21(28)19-17-23-22(30-4)25(19)2)11-7-8-12-26-13-15-27(16-14-26)18-9-5-6-10-20(18)29-3/h5-6,9-10,17H,7-8,11-16H2,1-4H3
InChIKeyMBEBZYYQDJWIQE-UHFFFAOYSA-N
XLogP2.83
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.61
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-N,3-dimethyl-2-methylsulfanylimidazole-4-carboxamide?
The IUPAC name of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-N,3-dimethyl-2-methylsulfanylimidazole-4-carboxamide (CID 11305004) is N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-N,3-dimethyl-2-methylsulfanylimidazole-4-carboxamide.
What is the SMILES notation for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-N,3-dimethyl-2-methylsulfanylimidazole-4-carboxamide?
The canonical SMILES for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-N,3-dimethyl-2-methylsulfanylimidazole-4-carboxamide is COc1ccccc1N1CCN(CCCCN(C)C(=O)c2cnc(SC)n2C)CC1.
What is the InChIKey of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-N,3-dimethyl-2-methylsulfanylimidazole-4-carboxamide?
The InChIKey is MBEBZYYQDJWIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2S/c1-24(21(28)19-17-23-22(30-4)25(19)2)11-7-8-12-26-13-15-27(16-14-26)18-9-5-6-10-20(18)29-3/h5-6,9-10,17H,7-8,11-16H2,1-4H3.
What are the key properties of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-N,3-dimethyl-2-methylsulfanylimidazole-4-carboxamide?
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-N,3-dimethyl-2-methylsulfanylimidazole-4-carboxamide has a molecular weight of 431.61 g/mol, XLogP of 2.83, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-N,3-dimethyl-2-methylsulfanylimidazole-4-carboxamide is sourced from PubChem (CID 11305004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).