N-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide

C21H34N4O3S — CID 24736517

IUPACN-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(C2CCN(Cc3ccccc3S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C21H34N4O3S/c1-3-22-21(26)25-12-6-11-24(15-16-25)19-9-13-23(14-10-19)17-18-7-4-5-8-20(18)29(2,27)28/h4-5,7-8,19H,3,6,9-17H2,1-2H3,(H,22,26)
InChIKeyDGRURRGCAHDYBY-UHFFFAOYSA-N
MW422.60 g/mol
LogP1.79
Rot. Bonds5

About N-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide

N-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide (PubChem CID 24736517) has the molecular formula C21H34N4O3S and a molecular weight of 422.60 g/mol. Its IUPAC name is N-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide
PubChem CID24736517
Molecular FormulaC21H34N4O3S
Molecular Weight422.60 g/mol
Exact Mass422.24
IUPAC NameN-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(C2CCN(Cc3ccccc3S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C21H34N4O3S/c1-3-22-21(26)25-12-6-11-24(15-16-25)19-9-13-23(14-10-19)17-18-7-4-5-8-20(18)29(2,27)28/h4-5,7-8,19H,3,6,9-17H2,1-2H3,(H,22,26)
InChIKeyDGRURRGCAHDYBY-UHFFFAOYSA-N
XLogP1.79
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide (CID 24736517) is N-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide is CCNC(=O)N1CCCN(C2CCN(Cc3ccccc3S(C)(=O)=O)CC2)CC1.
What is the InChIKey of N-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide?
The InChIKey is DGRURRGCAHDYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3S/c1-3-22-21(26)25-12-6-11-24(15-16-25)19-9-13-23(14-10-19)17-18-7-4-5-8-20(18)29(2,27)28/h4-5,7-8,19H,3,6,9-17H2,1-2H3,(H,22,26).
What are the key properties of N-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide?
N-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide has a molecular weight of 422.60 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 24736517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).