1-(4-ethoxyphenyl)-3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]imidazolidin-2-one

C22H27N3O3S2 — CID 90632956

IUPAC1-(4-ethoxyphenyl)-3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]imidazolidin-2-one
SMILESCCOc1ccc(N2CCN(CC(=O)N3CCSC(c4cccs4)CC3)C2=O)cc1
InChIInChI=1S/C22H27N3O3S2/c1-2-28-18-7-5-17(6-8-18)25-12-11-24(22(25)27)16-21(26)23-10-9-20(30-15-13-23)19-4-3-14-29-19/h3-8,14,20H,2,9-13,15-16H2,1H3
InChIKeyRKEVRYYRHOPTIV-UHFFFAOYSA-N
MW445.61 g/mol
LogP4.10
Rot. Bonds6

About 1-(4-ethoxyphenyl)-3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]imidazolidin-2-one

1-(4-ethoxyphenyl)-3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]imidazolidin-2-one (PubChem CID 90632956) has the molecular formula C22H27N3O3S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]imidazolidin-2-one
PubChem CID90632956
Molecular FormulaC22H27N3O3S2
Molecular Weight445.61 g/mol
Exact Mass445.15
IUPAC Name1-(4-ethoxyphenyl)-3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]imidazolidin-2-one
SMILESCCOc1ccc(N2CCN(CC(=O)N3CCSC(c4cccs4)CC3)C2=O)cc1
InChIInChI=1S/C22H27N3O3S2/c1-2-28-18-7-5-17(6-8-18)25-12-11-24(22(25)27)16-21(26)23-10-9-20(30-15-13-23)19-4-3-14-29-19/h3-8,14,20H,2,9-13,15-16H2,1H3
InChIKeyRKEVRYYRHOPTIV-UHFFFAOYSA-N
XLogP4.10
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]imidazolidin-2-one?
The IUPAC name of 1-(4-ethoxyphenyl)-3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]imidazolidin-2-one (CID 90632956) is 1-(4-ethoxyphenyl)-3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]imidazolidin-2-one.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]imidazolidin-2-one?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]imidazolidin-2-one is CCOc1ccc(N2CCN(CC(=O)N3CCSC(c4cccs4)CC3)C2=O)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]imidazolidin-2-one?
The InChIKey is RKEVRYYRHOPTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S2/c1-2-28-18-7-5-17(6-8-18)25-12-11-24(22(25)27)16-21(26)23-10-9-20(30-15-13-23)19-4-3-14-29-19/h3-8,14,20H,2,9-13,15-16H2,1H3.
What are the key properties of 1-(4-ethoxyphenyl)-3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]imidazolidin-2-one?
1-(4-ethoxyphenyl)-3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]imidazolidin-2-one has a molecular weight of 445.61 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]imidazolidin-2-one is sourced from PubChem (CID 90632956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).