(4R)-4-(ethylamino)-1-[3-[(1S)-1-[3-(methylamino)thiophen-2-yl]propoxy]phenyl]azepan-2-one

C22H31N3O2S — CID 155072002

IUPAC(4R)-4-(ethylamino)-1-[3-[(1S)-1-[3-(methylamino)thiophen-2-yl]propoxy]phenyl]azepan-2-one
SMILESCCN[C@@H]1CCCN(c2cccc(O[C@@H](CC)c3sccc3NC)c2)C(=O)C1
InChIInChI=1S/C22H31N3O2S/c1-4-20(22-19(23-3)11-13-28-22)27-18-10-6-9-17(15-18)25-12-7-8-16(24-5-2)14-21(25)26/h6,9-11,13,15-16,20,23-24H,4-5,7-8,12,14H2,1-3H3/t16-,20+/m1/s1
InChIKeyMVCGYJQSPFYIES-UZLBHIALSA-N
MW401.58 g/mol
LogP4.81
Rot. Bonds8

About (4R)-4-(ethylamino)-1-[3-[(1S)-1-[3-(methylamino)thiophen-2-yl]propoxy]phenyl]azepan-2-one

(4R)-4-(ethylamino)-1-[3-[(1S)-1-[3-(methylamino)thiophen-2-yl]propoxy]phenyl]azepan-2-one (PubChem CID 155072002) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is (4R)-4-(ethylamino)-1-[3-[(1S)-1-[3-(methylamino)thiophen-2-yl]propoxy]phenyl]azepan-2-one.

Molecular Properties

Compound Name(4R)-4-(ethylamino)-1-[3-[(1S)-1-[3-(methylamino)thiophen-2-yl]propoxy]phenyl]azepan-2-one
PubChem CID155072002
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC Name(4R)-4-(ethylamino)-1-[3-[(1S)-1-[3-(methylamino)thiophen-2-yl]propoxy]phenyl]azepan-2-one
SMILESCCN[C@@H]1CCCN(c2cccc(O[C@@H](CC)c3sccc3NC)c2)C(=O)C1
InChIInChI=1S/C22H31N3O2S/c1-4-20(22-19(23-3)11-13-28-22)27-18-10-6-9-17(15-18)25-12-7-8-16(24-5-2)14-21(25)26/h6,9-11,13,15-16,20,23-24H,4-5,7-8,12,14H2,1-3H3/t16-,20+/m1/s1
InChIKeyMVCGYJQSPFYIES-UZLBHIALSA-N
XLogP4.81
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R)-4-(ethylamino)-1-[3-[(1S)-1-[3-(methylamino)thiophen-2-yl]propoxy]phenyl]azepan-2-one 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

[(3S)-3-[3-[4-(ethylamino)-2-oxoazepan-1-yl]phenoxy]-3-thiophen-2-ylpropyl]-methylcarbamic acid
CID 155072077
2,9-dimethyl-6-[3-[[(1R)-1-[3-(methylamino)thiophen-2-yl]propoxy]methyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
CID 138607935
1-(3-butan-2-yloxyphenyl)-3-(ethylamino)pyrrolidin-2-one
CID 62329429
1-(3-butan-2-yloxyphenyl)-3-(methylamino)pyrrolidin-2-one
CID 62327203
1-[3-[2-[4-(methylamino)piperidin-1-yl]-2-oxoethoxy]phenyl]pyrrolidin-2-one
CID 119561650
1-cycloheptyl-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7544202
(2R)-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]propanoic acid
CID 103337920
[4-(ethylamino)piperidin-1-yl]-(3-propan-2-yloxyphenyl)methanone
CID 62919962
1-[3-(3-oxopentan-2-yloxy)phenyl]pyrrolidin-2-one
CID 64865890
ethyl (3R)-1-[[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-3-carboxylate
CID 7543946
(3S)-1-(3-methoxyphenyl)-5-oxo-N-pentan-3-ylpyrrolidine-3-carboxamide
CID 9376616
N-cyclooctyl-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 18106196

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(ethylamino)-1-[3-[(1S)-1-[3-(methylamino)thiophen-2-yl]propoxy]phenyl]azepan-2-one?
The IUPAC name of (4R)-4-(ethylamino)-1-[3-[(1S)-1-[3-(methylamino)thiophen-2-yl]propoxy]phenyl]azepan-2-one (CID 155072002) is (4R)-4-(ethylamino)-1-[3-[(1S)-1-[3-(methylamino)thiophen-2-yl]propoxy]phenyl]azepan-2-one.
What is the SMILES notation for (4R)-4-(ethylamino)-1-[3-[(1S)-1-[3-(methylamino)thiophen-2-yl]propoxy]phenyl]azepan-2-one?
The canonical SMILES for (4R)-4-(ethylamino)-1-[3-[(1S)-1-[3-(methylamino)thiophen-2-yl]propoxy]phenyl]azepan-2-one is CCN[C@@H]1CCCN(c2cccc(O[C@@H](CC)c3sccc3NC)c2)C(=O)C1.
What is the InChIKey of (4R)-4-(ethylamino)-1-[3-[(1S)-1-[3-(methylamino)thiophen-2-yl]propoxy]phenyl]azepan-2-one?
The InChIKey is MVCGYJQSPFYIES-UZLBHIALSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-4-20(22-19(23-3)11-13-28-22)27-18-10-6-9-17(15-18)25-12-7-8-16(24-5-2)14-21(25)26/h6,9-11,13,15-16,20,23-24H,4-5,7-8,12,14H2,1-3H3/t16-,20+/m1/s1.
What are the key properties of (4R)-4-(ethylamino)-1-[3-[(1S)-1-[3-(methylamino)thiophen-2-yl]propoxy]phenyl]azepan-2-one?
(4R)-4-(ethylamino)-1-[3-[(1S)-1-[3-(methylamino)thiophen-2-yl]propoxy]phenyl]azepan-2-one has a molecular weight of 401.58 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(ethylamino)-1-[3-[(1S)-1-[3-(methylamino)thiophen-2-yl]propoxy]phenyl]azepan-2-one is sourced from PubChem (CID 155072002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).