1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone

C21H31N3O4S — CID 55526899

IUPAC1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone
SMILESCOc1ccc(CN2CCCN(C(=O)CSCC(=O)N3CCOCC3)CC2)cc1
InChIInChI=1S/C21H31N3O4S/c1-27-19-5-3-18(4-6-19)15-22-7-2-8-23(10-9-22)20(25)16-29-17-21(26)24-11-13-28-14-12-24/h3-6H,2,7-17H2,1H3
InChIKeyIAAYYCYCIDUVDC-UHFFFAOYSA-N
MW421.56 g/mol
LogP1.32
Rot. Bonds7

About 1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone

1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone (PubChem CID 55526899) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is 1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone
PubChem CID55526899
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Name1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone
SMILESCOc1ccc(CN2CCCN(C(=O)CSCC(=O)N3CCOCC3)CC2)cc1
InChIInChI=1S/C21H31N3O4S/c1-27-19-5-3-18(4-6-19)15-22-7-2-8-23(10-9-22)20(25)16-29-17-21(26)24-11-13-28-14-12-24/h3-6H,2,7-17H2,1H3
InChIKeyIAAYYCYCIDUVDC-UHFFFAOYSA-N
XLogP1.32
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone
CID 55685393
1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-[4-(morpholine-4-carbonyl)piperazin-1-yl]ethanone
CID 55829978
2-(4-ethoxyphenyl)sulfanyl-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 55518199
1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110398874
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
3-(4-chlorophenoxy)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 55712977
N-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]acetamide
CID 24620152
furan-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 56810704
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547
1-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethoxy]phenyl]propan-1-one
CID 46422165
1-(4-benzylpiperazin-1-yl)-2-(4-methoxyphenyl)sulfanylethanone
CID 43908594
3-(4-methoxyphenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 25236883

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone?
The IUPAC name of 1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone (CID 55526899) is 1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone.
What is the SMILES notation for 1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone?
The canonical SMILES for 1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone is COc1ccc(CN2CCCN(C(=O)CSCC(=O)N3CCOCC3)CC2)cc1.
What is the InChIKey of 1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone?
The InChIKey is IAAYYCYCIDUVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-27-19-5-3-18(4-6-19)15-22-7-2-8-23(10-9-22)20(25)16-29-17-21(26)24-11-13-28-14-12-24/h3-6H,2,7-17H2,1H3.
What are the key properties of 1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone?
1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone has a molecular weight of 421.56 g/mol, XLogP of 1.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone is sourced from PubChem (CID 55526899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).