1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(methylamino)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide

C21H23Cl2N5O4S2 — CID 11649622

IUPAC1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(methylamino)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide
SMILESCCc1cnc(-c2cnc(N3CCC(C(=O)NS(=O)(=O)c4ccc(Cl)s4)CC3)c(Cl)c2NC)o1
InChIInChI=1S/C21H23Cl2N5O4S2/c1-3-13-10-26-21(32-13)14-11-25-19(17(23)18(14)24-2)28-8-6-12(7-9-28)20(29)27-34(30,31)16-5-4-15(22)33-16/h4-5,10-12H,3,6-9H2,1-2H3,(H,24,25)(H,27,29)
InChIKeyKTGUJCHPSDTAKP-UHFFFAOYSA-N
MW544.49 g/mol
LogP4.43
Rot. Bonds7

About 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(methylamino)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide

1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(methylamino)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide (PubChem CID 11649622) has the molecular formula C21H23Cl2N5O4S2 and a molecular weight of 544.49 g/mol. Its IUPAC name is 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(methylamino)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(methylamino)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide
PubChem CID11649622
Molecular FormulaC21H23Cl2N5O4S2
Molecular Weight544.49 g/mol
Exact Mass543.06
IUPAC Name1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(methylamino)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide
SMILESCCc1cnc(-c2cnc(N3CCC(C(=O)NS(=O)(=O)c4ccc(Cl)s4)CC3)c(Cl)c2NC)o1
InChIInChI=1S/C21H23Cl2N5O4S2/c1-3-13-10-26-21(32-13)14-11-25-19(17(23)18(14)24-2)28-8-6-12(7-9-28)20(29)27-34(30,31)16-5-4-15(22)33-16/h4-5,10-12H,3,6-9H2,1-2H3,(H,24,25)(H,27,29)
InChIKeyKTGUJCHPSDTAKP-UHFFFAOYSA-N
XLogP4.43
TPSA117.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.49
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(methylamino)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(methylamino)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide (CID 11649622) is 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(methylamino)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(methylamino)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(methylamino)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide is CCc1cnc(-c2cnc(N3CCC(C(=O)NS(=O)(=O)c4ccc(Cl)s4)CC3)c(Cl)c2NC)o1.
What is the InChIKey of 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(methylamino)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide?
The InChIKey is KTGUJCHPSDTAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N5O4S2/c1-3-13-10-26-21(32-13)14-11-25-19(17(23)18(14)24-2)28-8-6-12(7-9-28)20(29)27-34(30,31)16-5-4-15(22)33-16/h4-5,10-12H,3,6-9H2,1-2H3,(H,24,25)(H,27,29).
What are the key properties of 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(methylamino)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide?
1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(methylamino)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide has a molecular weight of 544.49 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(methylamino)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 11649622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).