N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carboxamide

C19H26N4O5S — CID 3240290

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)cc1OC
InChIInChI=1S/C19H26N4O5S/c1-27-16-4-3-14(11-17(16)28-2)5-8-21-19(24)15-6-9-23(10-7-15)29(25,26)18-12-20-13-22-18/h3-4,11-13,15H,5-10H2,1-2H3,(H,20,22)(H,21,24)
InChIKeyMHGIKDACMNOMJS-UHFFFAOYSA-N
MW422.51 g/mol
LogP1.19
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carboxamide (PubChem CID 3240290) has the molecular formula C19H26N4O5S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carboxamide
PubChem CID3240290
Molecular FormulaC19H26N4O5S
Molecular Weight422.51 g/mol
Exact Mass422.16
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)cc1OC
InChIInChI=1S/C19H26N4O5S/c1-27-16-4-3-14(11-17(16)28-2)5-8-21-19(24)15-6-9-23(10-7-15)29(25,26)18-12-20-13-22-18/h3-4,11-13,15H,5-10H2,1-2H3,(H,20,22)(H,21,24)
InChIKeyMHGIKDACMNOMJS-UHFFFAOYSA-N
XLogP1.19
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carboxamide (CID 3240290) is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carboxamide is COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carboxamide?
The InChIKey is MHGIKDACMNOMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O5S/c1-27-16-4-3-14(11-17(16)28-2)5-8-21-19(24)15-6-9-23(10-7-15)29(25,26)18-12-20-13-22-18/h3-4,11-13,15H,5-10H2,1-2H3,(H,20,22)(H,21,24).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 1.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carboxamide is sourced from PubChem (CID 3240290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).