ethyl 4-[1-(2-methylsulfanylbenzoyl)piperidin-3-yl]piperazine-1-carboxylate

C20H29N3O3S — CID 24791020

IUPACethyl 4-[1-(2-methylsulfanylbenzoyl)piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CCCN(C(=O)c3ccccc3SC)C2)CC1
InChIInChI=1S/C20H29N3O3S/c1-3-26-20(25)22-13-11-21(12-14-22)16-7-6-10-23(15-16)19(24)17-8-4-5-9-18(17)27-2/h4-5,8-9,16H,3,6-7,10-15H2,1-2H3
InChIKeyFLKNJTIDGZBRER-UHFFFAOYSA-N
MW391.54 g/mol
LogP2.79
Rot. Bonds4

About ethyl 4-[1-(2-methylsulfanylbenzoyl)piperidin-3-yl]piperazine-1-carboxylate

ethyl 4-[1-(2-methylsulfanylbenzoyl)piperidin-3-yl]piperazine-1-carboxylate (PubChem CID 24791020) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is ethyl 4-[1-(2-methylsulfanylbenzoyl)piperidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(2-methylsulfanylbenzoyl)piperidin-3-yl]piperazine-1-carboxylate
PubChem CID24791020
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Nameethyl 4-[1-(2-methylsulfanylbenzoyl)piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CCCN(C(=O)c3ccccc3SC)C2)CC1
InChIInChI=1S/C20H29N3O3S/c1-3-26-20(25)22-13-11-21(12-14-22)16-7-6-10-23(15-16)19(24)17-8-4-5-9-18(17)27-2/h4-5,8-9,16H,3,6-7,10-15H2,1-2H3
InChIKeyFLKNJTIDGZBRER-UHFFFAOYSA-N
XLogP2.79
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(2-methylsulfanylbenzoyl)piperidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(2-methylsulfanylbenzoyl)piperidin-3-yl]piperazine-1-carboxylate (CID 24791020) is ethyl 4-[1-(2-methylsulfanylbenzoyl)piperidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(2-methylsulfanylbenzoyl)piperidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(2-methylsulfanylbenzoyl)piperidin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C2CCCN(C(=O)c3ccccc3SC)C2)CC1.
What is the InChIKey of ethyl 4-[1-(2-methylsulfanylbenzoyl)piperidin-3-yl]piperazine-1-carboxylate?
The InChIKey is FLKNJTIDGZBRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-3-26-20(25)22-13-11-21(12-14-22)16-7-6-10-23(15-16)19(24)17-8-4-5-9-18(17)27-2/h4-5,8-9,16H,3,6-7,10-15H2,1-2H3.
What are the key properties of ethyl 4-[1-(2-methylsulfanylbenzoyl)piperidin-3-yl]piperazine-1-carboxylate?
ethyl 4-[1-(2-methylsulfanylbenzoyl)piperidin-3-yl]piperazine-1-carboxylate has a molecular weight of 391.54 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(2-methylsulfanylbenzoyl)piperidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 24791020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).