N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide

C18H26N2O5S — CID 39495813

IUPACN-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESC[C@@H](NC(=O)C1CCN(S(C)(=O)=O)CC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H26N2O5S/c1-13(15-4-5-16-17(12-15)25-11-3-10-24-16)19-18(21)14-6-8-20(9-7-14)26(2,22)23/h4-5,12-14H,3,6-11H2,1-2H3,(H,19,21)/t13-/m1/s1
InChIKeyNYBKRUULLURWCO-CYBMUJFWSA-N
MW382.48 g/mol
LogP1.70
Rot. Bonds4

About N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide

N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 39495813) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID39495813
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC NameN-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESC[C@@H](NC(=O)C1CCN(S(C)(=O)=O)CC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H26N2O5S/c1-13(15-4-5-16-17(12-15)25-11-3-10-24-16)19-18(21)14-6-8-20(9-7-14)26(2,22)23/h4-5,12-14H,3,6-11H2,1-2H3,(H,19,21)/t13-/m1/s1
InChIKeyNYBKRUULLURWCO-CYBMUJFWSA-N
XLogP1.70
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 25480504
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 30207052
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 133230402
(3S)-3-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidine-1,3-dicarboxamide
CID 39495072
(3R)-3-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidine-1,3-dicarboxamide
CID 39495070
N-[1-(3,4-dimethoxyphenyl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 43873049
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 16563770
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 134002034
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 55501636
N-[(1R)-1-(4-ethylphenyl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 95877731
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-methylbenzoyl)piperidine-4-carboxamide
CID 131896032
1-benzyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine-4-carboxamide
CID 133230458

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide (CID 39495813) is N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide is C[C@@H](NC(=O)C1CCN(S(C)(=O)=O)CC1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is NYBKRUULLURWCO-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-13(15-4-5-16-17(12-15)25-11-3-10-24-16)19-18(21)14-6-8-20(9-7-14)26(2,22)23/h4-5,12-14H,3,6-11H2,1-2H3,(H,19,21)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide?
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 382.48 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 39495813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).