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

C17H20Cl2N4O3S — CID 68579908

IUPACethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)CC2)n1
InChIInChI=1S/C17H20Cl2N4O3S/c1-3-26-16(25)11-8-27-17(22-11)23-6-4-10(5-7-23)21-15(24)14-13(19)12(18)9(2)20-14/h8,10,20H,3-7H2,1-2H3,(H,21,24)
InChIKeyDDMFKBQDTLXCFI-UHFFFAOYSA-N
MW431.35 g/mol
LogP3.66
Rot. Bonds5

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

ethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 68579908) has the molecular formula C17H20Cl2N4O3S and a molecular weight of 431.35 g/mol. Its IUPAC name is ethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-4-carboxylate
PubChem CID68579908
Molecular FormulaC17H20Cl2N4O3S
Molecular Weight431.35 g/mol
Exact Mass430.06
IUPAC Nameethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)CC2)n1
InChIInChI=1S/C17H20Cl2N4O3S/c1-3-26-16(25)11-8-27-17(22-11)23-6-4-10(5-7-23)21-15(24)14-13(19)12(18)9(2)20-14/h8,10,20H,3-7H2,1-2H3,(H,21,24)
InChIKeyDDMFKBQDTLXCFI-UHFFFAOYSA-N
XLogP3.66
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.35
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-4-carboxylate (CID 68579908) is ethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)CC2)n1.
What is the InChIKey of ethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is DDMFKBQDTLXCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N4O3S/c1-3-26-16(25)11-8-27-17(22-11)23-6-4-10(5-7-23)21-15(24)14-13(19)12(18)9(2)20-14/h8,10,20H,3-7H2,1-2H3,(H,21,24).
What are the key properties of ethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 431.35 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 68579908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).