methyl 2-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]sulfanylpropanoate

C23H33N3O4S — CID 55871171

IUPACmethyl 2-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccccc1C(=O)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C23H33N3O4S/c1-18(23(29)30-2)31-20-10-6-5-9-19(20)22(28)26-15-13-24(14-16-26)17-21(27)25-11-7-3-4-8-12-25/h5-6,9-10,18H,3-4,7-8,11-17H2,1-2H3
InChIKeyMKSAZHAOTITSLH-UHFFFAOYSA-N
MW447.60 g/mol
LogP2.50
Rot. Bonds6

About methyl 2-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]sulfanylpropanoate

methyl 2-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]sulfanylpropanoate (PubChem CID 55871171) has the molecular formula C23H33N3O4S and a molecular weight of 447.60 g/mol. Its IUPAC name is methyl 2-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]sulfanylpropanoate
PubChem CID55871171
Molecular FormulaC23H33N3O4S
Molecular Weight447.60 g/mol
Exact Mass447.22
IUPAC Namemethyl 2-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccccc1C(=O)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C23H33N3O4S/c1-18(23(29)30-2)31-20-10-6-5-9-19(20)22(28)26-15-13-24(14-16-26)17-21(27)25-11-7-3-4-8-12-25/h5-6,9-10,18H,3-4,7-8,11-17H2,1-2H3
InChIKeyMKSAZHAOTITSLH-UHFFFAOYSA-N
XLogP2.50
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]sulfanylpropanoate with MolForge

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Related Compounds

methyl 2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylpropanoate
CID 75416021
methyl (2R)-2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylpropanoate
CID 97313111
2-[4-(2-iodobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 30543126
2-[4-(4-methoxynaphthalene-1-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 43045464
2-[4-(2-methoxypyridine-3-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 39488062
methyl 2-[[2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]acetyl]amino]-3-phenylpropanoate
CID 42923933
2-methyl-N-[2-oxo-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethyl]benzamide
CID 46523795
2-chloro-N-[2-oxo-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethyl]benzamide
CID 30543359
2-piperidin-1-yl-1-[4-(2-propylbenzoyl)piperazin-1-yl]ethanone
CID 167764357
2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-propan-2-ylacetamide
CID 7779316
2-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 120640613
1-(azepan-1-yl)-2-[4-(2-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 86911352

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]sulfanylpropanoate?
The IUPAC name of methyl 2-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]sulfanylpropanoate (CID 55871171) is methyl 2-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 2-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]sulfanylpropanoate is COC(=O)C(C)Sc1ccccc1C(=O)N1CCN(CC(=O)N2CCCCCC2)CC1.
What is the InChIKey of methyl 2-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]sulfanylpropanoate?
The InChIKey is MKSAZHAOTITSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4S/c1-18(23(29)30-2)31-20-10-6-5-9-19(20)22(28)26-15-13-24(14-16-26)17-21(27)25-11-7-3-4-8-12-25/h5-6,9-10,18H,3-4,7-8,11-17H2,1-2H3.
What are the key properties of methyl 2-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]sulfanylpropanoate?
methyl 2-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]sulfanylpropanoate has a molecular weight of 447.60 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]sulfanylpropanoate is sourced from PubChem (CID 55871171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).