ethyl 2-[4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-4-carboxylate

C18H23ClN4O4S — CID 59406914

IUPACethyl 2-[4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2CCC(NC(=O)c3cc(Cl)c(C)[nH]3)C(OC)C2)n1
InChIInChI=1S/C18H23ClN4O4S/c1-4-27-17(25)14-9-28-18(22-14)23-6-5-12(15(8-23)26-3)21-16(24)13-7-11(19)10(2)20-13/h7,9,12,15,20H,4-6,8H2,1-3H3,(H,21,24)
InChIKeySAURQOBKCIKTTG-UHFFFAOYSA-N
MW426.93 g/mol
LogP2.63
Rot. Bonds6

About ethyl 2-[4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 59406914) has the molecular formula C18H23ClN4O4S and a molecular weight of 426.93 g/mol. Its IUPAC name is ethyl 2-[4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-4-carboxylate
PubChem CID59406914
Molecular FormulaC18H23ClN4O4S
Molecular Weight426.93 g/mol
Exact Mass426.11
IUPAC Nameethyl 2-[4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2CCC(NC(=O)c3cc(Cl)c(C)[nH]3)C(OC)C2)n1
InChIInChI=1S/C18H23ClN4O4S/c1-4-27-17(25)14-9-28-18(22-14)23-6-5-12(15(8-23)26-3)21-16(24)13-7-11(19)10(2)20-13/h7,9,12,15,20H,4-6,8H2,1-3H3,(H,21,24)
InChIKeySAURQOBKCIKTTG-UHFFFAOYSA-N
XLogP2.63
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-4-carboxylate (CID 59406914) is ethyl 2-[4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(N2CCC(NC(=O)c3cc(Cl)c(C)[nH]3)C(OC)C2)n1.
What is the InChIKey of ethyl 2-[4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is SAURQOBKCIKTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O4S/c1-4-27-17(25)14-9-28-18(22-14)23-6-5-12(15(8-23)26-3)21-16(24)13-7-11(19)10(2)20-13/h7,9,12,15,20H,4-6,8H2,1-3H3,(H,21,24).
What are the key properties of ethyl 2-[4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 426.93 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 59406914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).