4-benzyl-3-ethyl-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1,4-diazepan-5-one

C20H26N4O2S — CID 56877240

IUPAC4-benzyl-3-ethyl-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1,4-diazepan-5-one
SMILESCCC1CN(C(=O)c2sc(NC)nc2C)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C20H26N4O2S/c1-4-16-13-23(19(26)18-14(2)22-20(21-3)27-18)11-10-17(25)24(16)12-15-8-6-5-7-9-15/h5-9,16H,4,10-13H2,1-3H3,(H,21,22)
InChIKeyYADNQKRNPNZJQD-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.15
Rot. Bonds5

About 4-benzyl-3-ethyl-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1,4-diazepan-5-one

4-benzyl-3-ethyl-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1,4-diazepan-5-one (PubChem CID 56877240) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is 4-benzyl-3-ethyl-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-benzyl-3-ethyl-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1,4-diazepan-5-one
PubChem CID56877240
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name4-benzyl-3-ethyl-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1,4-diazepan-5-one
SMILESCCC1CN(C(=O)c2sc(NC)nc2C)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C20H26N4O2S/c1-4-16-13-23(19(26)18-14(2)22-20(21-3)27-18)11-10-17(25)24(16)12-15-8-6-5-7-9-15/h5-9,16H,4,10-13H2,1-3H3,(H,21,22)
InChIKeyYADNQKRNPNZJQD-UHFFFAOYSA-N
XLogP3.15
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzyl-3-ethyl-1-[2-(methylamino)acetyl]-1,4-diazepan-5-one
CID 56874749
(3R)-4-benzyl-N,3-diethyl-5-oxo-1,4-diazepane-1-carboxamide
CID 95557958
4-benzyl-N,3-diethyl-5-oxo-1,4-diazepane-1-carboxamide
CID 56878549
4-benzyl-3-ethyl-1-(1H-pyrrole-2-carbonyl)-1,4-diazepan-5-one
CID 56874335
(3S)-4-benzyl-3-ethyl-1-(3-methyl-1,2-oxazole-5-carbonyl)-1,4-diazepan-5-one
CID 95435607
4-benzyl-3-ethyl-1-(quinoline-2-carbonyl)-1,4-diazepan-5-one
CID 56877971
(3R)-4-benzyl-3-ethyl-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)-1,4-diazepan-5-one
CID 95455881
(3S)-4-benzyl-3-ethyl-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)-1,4-diazepan-5-one
CID 95455882
4-benzyl-3-ethyl-1-(5-methylpyridine-3-carbonyl)-1,4-diazepan-5-one
CID 56874142
(3R)-4-benzyl-3-ethyl-1-(2-ethylpyrimidine-5-carbonyl)-1,4-diazepan-5-one
CID 95551067
4-benzyl-3-ethyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
CID 56863506
4-benzyl-3-ethyl-1-(2-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one
CID 56879731

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-ethyl-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1,4-diazepan-5-one?
The IUPAC name of 4-benzyl-3-ethyl-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1,4-diazepan-5-one (CID 56877240) is 4-benzyl-3-ethyl-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-benzyl-3-ethyl-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-benzyl-3-ethyl-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1,4-diazepan-5-one is CCC1CN(C(=O)c2sc(NC)nc2C)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-ethyl-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1,4-diazepan-5-one?
The InChIKey is YADNQKRNPNZJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-4-16-13-23(19(26)18-14(2)22-20(21-3)27-18)11-10-17(25)24(16)12-15-8-6-5-7-9-15/h5-9,16H,4,10-13H2,1-3H3,(H,21,22).
What are the key properties of 4-benzyl-3-ethyl-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1,4-diazepan-5-one?
4-benzyl-3-ethyl-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1,4-diazepan-5-one has a molecular weight of 386.52 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-ethyl-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1,4-diazepan-5-one is sourced from PubChem (CID 56877240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).