ethyl 4-[1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl]piperazine-1-carboxylate

C19H29N3O4S — CID 45175166

IUPACethyl 4-[1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CCCN(C(=O)c3ccc(COC)s3)C2)CC1
InChIInChI=1S/C19H29N3O4S/c1-3-26-19(24)21-11-9-20(10-12-21)15-5-4-8-22(13-15)18(23)17-7-6-16(27-17)14-25-2/h6-7,15H,3-5,8-14H2,1-2H3
InChIKeyRQIXMQZIKFJKSM-UHFFFAOYSA-N
MW395.53 g/mol
LogP2.27
Rot. Bonds5

About ethyl 4-[1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl]piperazine-1-carboxylate

ethyl 4-[1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl]piperazine-1-carboxylate (PubChem CID 45175166) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is ethyl 4-[1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl]piperazine-1-carboxylate
PubChem CID45175166
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC Nameethyl 4-[1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CCCN(C(=O)c3ccc(COC)s3)C2)CC1
InChIInChI=1S/C19H29N3O4S/c1-3-26-19(24)21-11-9-20(10-12-21)15-5-4-8-22(13-15)18(23)17-7-6-16(27-17)14-25-2/h6-7,15H,3-5,8-14H2,1-2H3
InChIKeyRQIXMQZIKFJKSM-UHFFFAOYSA-N
XLogP2.27
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl]piperazine-1-carboxylate (CID 45175166) is ethyl 4-[1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C2CCCN(C(=O)c3ccc(COC)s3)C2)CC1.
What is the InChIKey of ethyl 4-[1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl]piperazine-1-carboxylate?
The InChIKey is RQIXMQZIKFJKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-3-26-19(24)21-11-9-20(10-12-21)15-5-4-8-22(13-15)18(23)17-7-6-16(27-17)14-25-2/h6-7,15H,3-5,8-14H2,1-2H3.
What are the key properties of ethyl 4-[1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl]piperazine-1-carboxylate?
ethyl 4-[1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl]piperazine-1-carboxylate has a molecular weight of 395.53 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 45175166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).