methyl 4-(N-propanoylanilino)-1-[2-(1,3-thiazol-4-yl)ethyl]piperidine-3-carboxylate

C21H27N3O3S — CID 3074348

IUPACmethyl 4-(N-propanoylanilino)-1-[2-(1,3-thiazol-4-yl)ethyl]piperidine-3-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1CCN(CCc2cscn2)CC1C(=O)OC
InChIInChI=1S/C21H27N3O3S/c1-3-20(25)24(17-7-5-4-6-8-17)19-10-12-23(13-18(19)21(26)27-2)11-9-16-14-28-15-22-16/h4-8,14-15,18-19H,3,9-13H2,1-2H3
InChIKeyCEUPBXDBNBQGGN-UHFFFAOYSA-N
MW401.53 g/mol
LogP2.99
Rot. Bonds7

About methyl 4-(N-propanoylanilino)-1-[2-(1,3-thiazol-4-yl)ethyl]piperidine-3-carboxylate

methyl 4-(N-propanoylanilino)-1-[2-(1,3-thiazol-4-yl)ethyl]piperidine-3-carboxylate (PubChem CID 3074348) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is methyl 4-(N-propanoylanilino)-1-[2-(1,3-thiazol-4-yl)ethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(N-propanoylanilino)-1-[2-(1,3-thiazol-4-yl)ethyl]piperidine-3-carboxylate
PubChem CID3074348
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Namemethyl 4-(N-propanoylanilino)-1-[2-(1,3-thiazol-4-yl)ethyl]piperidine-3-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1CCN(CCc2cscn2)CC1C(=O)OC
InChIInChI=1S/C21H27N3O3S/c1-3-20(25)24(17-7-5-4-6-8-17)19-10-12-23(13-18(19)21(26)27-2)11-9-16-14-28-15-22-16/h4-8,14-15,18-19H,3,9-13H2,1-2H3
InChIKeyCEUPBXDBNBQGGN-UHFFFAOYSA-N
XLogP2.99
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(N-propanoylanilino)-1-[2-(1,3-thiazol-4-yl)ethyl]piperidine-3-carboxylate?
The IUPAC name of methyl 4-(N-propanoylanilino)-1-[2-(1,3-thiazol-4-yl)ethyl]piperidine-3-carboxylate (CID 3074348) is methyl 4-(N-propanoylanilino)-1-[2-(1,3-thiazol-4-yl)ethyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 4-(N-propanoylanilino)-1-[2-(1,3-thiazol-4-yl)ethyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 4-(N-propanoylanilino)-1-[2-(1,3-thiazol-4-yl)ethyl]piperidine-3-carboxylate is CCC(=O)N(c1ccccc1)C1CCN(CCc2cscn2)CC1C(=O)OC.
What is the InChIKey of methyl 4-(N-propanoylanilino)-1-[2-(1,3-thiazol-4-yl)ethyl]piperidine-3-carboxylate?
The InChIKey is CEUPBXDBNBQGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-3-20(25)24(17-7-5-4-6-8-17)19-10-12-23(13-18(19)21(26)27-2)11-9-16-14-28-15-22-16/h4-8,14-15,18-19H,3,9-13H2,1-2H3.
What are the key properties of methyl 4-(N-propanoylanilino)-1-[2-(1,3-thiazol-4-yl)ethyl]piperidine-3-carboxylate?
methyl 4-(N-propanoylanilino)-1-[2-(1,3-thiazol-4-yl)ethyl]piperidine-3-carboxylate has a molecular weight of 401.53 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(N-propanoylanilino)-1-[2-(1,3-thiazol-4-yl)ethyl]piperidine-3-carboxylate is sourced from PubChem (CID 3074348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).