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

C18H16Cl2N4O4S2 — CID 68913866

IUPAC1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylazetidine-3-carboxamide
SMILESCCc1cnc(-c2cnc(N3CC(C(=O)NS(=O)(=O)c4ccc(Cl)s4)C3)c(Cl)c2)o1
InChIInChI=1S/C18H16Cl2N4O4S2/c1-2-12-7-22-18(28-12)10-5-13(19)16(21-6-10)24-8-11(9-24)17(25)23-30(26,27)15-4-3-14(20)29-15/h3-7,11H,2,8-9H2,1H3,(H,23,25)
InChIKeyLLNLUPUKRRVHGT-UHFFFAOYSA-N
MW487.39 g/mol
LogP3.61
Rot. Bonds6

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

1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylazetidine-3-carboxamide (PubChem CID 68913866) has the molecular formula C18H16Cl2N4O4S2 and a molecular weight of 487.39 g/mol. Its IUPAC name is 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylazetidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylazetidine-3-carboxamide
PubChem CID68913866
Molecular FormulaC18H16Cl2N4O4S2
Molecular Weight487.39 g/mol
Exact Mass486.00
IUPAC Name1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylazetidine-3-carboxamide
SMILESCCc1cnc(-c2cnc(N3CC(C(=O)NS(=O)(=O)c4ccc(Cl)s4)C3)c(Cl)c2)o1
InChIInChI=1S/C18H16Cl2N4O4S2/c1-2-12-7-22-18(28-12)10-5-13(19)16(21-6-10)24-8-11(9-24)17(25)23-30(26,27)15-4-3-14(20)29-15/h3-7,11H,2,8-9H2,1H3,(H,23,25)
InChIKeyLLNLUPUKRRVHGT-UHFFFAOYSA-N
XLogP3.61
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.39
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylazetidine-3-carboxamide?
The IUPAC name of 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylazetidine-3-carboxamide (CID 68913866) is 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylazetidine-3-carboxamide.
What is the SMILES notation for 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylazetidine-3-carboxamide?
The canonical SMILES for 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylazetidine-3-carboxamide is CCc1cnc(-c2cnc(N3CC(C(=O)NS(=O)(=O)c4ccc(Cl)s4)C3)c(Cl)c2)o1.
What is the InChIKey of 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylazetidine-3-carboxamide?
The InChIKey is LLNLUPUKRRVHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4O4S2/c1-2-12-7-22-18(28-12)10-5-13(19)16(21-6-10)24-8-11(9-24)17(25)23-30(26,27)15-4-3-14(20)29-15/h3-7,11H,2,8-9H2,1H3,(H,23,25).
What are the key properties of 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylazetidine-3-carboxamide?
1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylazetidine-3-carboxamide has a molecular weight of 487.39 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylazetidine-3-carboxamide is sourced from PubChem (CID 68913866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).