ethyl 4-[(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)amino]piperidine-1-carboxylate

C17H22N4O3S — CID 3237876

IUPACethyl 4-[(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2sc(-n3cccc3)nc2C)CC1
InChIInChI=1S/C17H22N4O3S/c1-3-24-17(23)21-10-6-13(7-11-21)19-15(22)14-12(2)18-16(25-14)20-8-4-5-9-20/h4-5,8-9,13H,3,6-7,10-11H2,1-2H3,(H,19,22)
InChIKeyPKOJTGRMWDICTO-UHFFFAOYSA-N
MW362.46 g/mol
LogP2.59
Rot. Bonds4

About ethyl 4-[(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)amino]piperidine-1-carboxylate

ethyl 4-[(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)amino]piperidine-1-carboxylate (PubChem CID 3237876) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is ethyl 4-[(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)amino]piperidine-1-carboxylate
PubChem CID3237876
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Nameethyl 4-[(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2sc(-n3cccc3)nc2C)CC1
InChIInChI=1S/C17H22N4O3S/c1-3-24-17(23)21-10-6-13(7-11-21)19-15(22)14-12(2)18-16(25-14)20-8-4-5-9-20/h4-5,8-9,13H,3,6-7,10-11H2,1-2H3,(H,19,22)
InChIKeyPKOJTGRMWDICTO-UHFFFAOYSA-N
XLogP2.59
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)amino]piperidine-1-carboxylate (CID 3237876) is ethyl 4-[(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2sc(-n3cccc3)nc2C)CC1.
What is the InChIKey of ethyl 4-[(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)amino]piperidine-1-carboxylate?
The InChIKey is PKOJTGRMWDICTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-3-24-17(23)21-10-6-13(7-11-21)19-15(22)14-12(2)18-16(25-14)20-8-4-5-9-20/h4-5,8-9,13H,3,6-7,10-11H2,1-2H3,(H,19,22).
What are the key properties of ethyl 4-[(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)amino]piperidine-1-carboxylate?
ethyl 4-[(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)amino]piperidine-1-carboxylate has a molecular weight of 362.46 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 3237876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).