N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-1,4-diazepane-1-carboxamide

C21H32N4O2 — CID 125443420

IUPACN-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-1,4-diazepane-1-carboxamide
SMILESCc1ccc([C@@H](CNC(=O)N2CCNC(=O)CC2)N2CCC(C)CC2)cc1
InChIInChI=1S/C21H32N4O2/c1-16-3-5-18(6-4-16)19(24-11-7-17(2)8-12-24)15-23-21(27)25-13-9-20(26)22-10-14-25/h3-6,17,19H,7-15H2,1-2H3,(H,22,26)(H,23,27)/t19-/m1/s1
InChIKeyDKZOTCFOURHSKB-LJQANCHMSA-N
MW372.51 g/mol
LogP2.30
Rot. Bonds4

About N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-1,4-diazepane-1-carboxamide

N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-1,4-diazepane-1-carboxamide (PubChem CID 125443420) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-1,4-diazepane-1-carboxamide
PubChem CID125443420
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC NameN-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-1,4-diazepane-1-carboxamide
SMILESCc1ccc([C@@H](CNC(=O)N2CCNC(=O)CC2)N2CCC(C)CC2)cc1
InChIInChI=1S/C21H32N4O2/c1-16-3-5-18(6-4-16)19(24-11-7-17(2)8-12-24)15-23-21(27)25-13-9-20(26)22-10-14-25/h3-6,17,19H,7-15H2,1-2H3,(H,22,26)(H,23,27)/t19-/m1/s1
InChIKeyDKZOTCFOURHSKB-LJQANCHMSA-N
XLogP2.30
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)butanamide
CID 77089396
4-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)butan-2-one
CID 82132696
(3S,4S)-3-(hydroxymethyl)-4-methyl-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]pyrrolidine-1-carboxamide
CID 124619890
5-oxo-N-[2-(2,4,6-trimethylphenyl)ethyl]-1,4-diazepane-1-carboxamide
CID 71933189
1-methyl-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-1-(pyridin-2-ylmethyl)urea
CID 125447291
1-methyl-3-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-1-(pyridin-2-ylmethyl)urea
CID 125447292
5-ethyl-N-[2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
CID 74233622
5-methyl-1-[[2-(4-methylphenyl)-2-morpholin-4-ylethyl]carbamoyl]piperidine-3-carboxylic acid
CID 122122349
2-(hydroxymethyl)-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]pyrrolidine-1-carboxamide
CID 111428047
2-[[(5-oxo-1,4-diazepane-1-carbonyl)amino]methyl]butanoic acid
CID 65226302
N-[2-(4-chlorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]propanamide
CID 112504355
2-amino-2-methyl-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]propanamide
CID 119860442

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-1,4-diazepane-1-carboxamide (CID 125443420) is N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-1,4-diazepane-1-carboxamide is Cc1ccc([C@@H](CNC(=O)N2CCNC(=O)CC2)N2CCC(C)CC2)cc1.
What is the InChIKey of N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-1,4-diazepane-1-carboxamide?
The InChIKey is DKZOTCFOURHSKB-LJQANCHMSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-16-3-5-18(6-4-16)19(24-11-7-17(2)8-12-24)15-23-21(27)25-13-9-20(26)22-10-14-25/h3-6,17,19H,7-15H2,1-2H3,(H,22,26)(H,23,27)/t19-/m1/s1.
What are the key properties of N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-1,4-diazepane-1-carboxamide?
N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-1,4-diazepane-1-carboxamide has a molecular weight of 372.51 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 125443420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).