8-(3-chloro-4-fluorobenzoyl)-N-(thiophen-2-ylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

C20H19ClFN3O3S — CID 91001476

IUPAC8-(3-chloro-4-fluorobenzoyl)-N-(thiophen-2-ylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESO=C(NCc1cccs1)C1=CC2(CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)ON1
InChIInChI=1S/C20H19ClFN3O3S/c21-15-10-13(3-4-16(15)22)19(27)25-7-5-20(6-8-25)11-17(24-28-20)18(26)23-12-14-2-1-9-29-14/h1-4,9-11,24H,5-8,12H2,(H,23,26)
InChIKeyMIEAAJCJVIZMNQ-UHFFFAOYSA-N
MW435.91 g/mol
LogP3.25
Rot. Bonds4

About 8-(3-chloro-4-fluorobenzoyl)-N-(thiophen-2-ylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

8-(3-chloro-4-fluorobenzoyl)-N-(thiophen-2-ylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (PubChem CID 91001476) has the molecular formula C20H19ClFN3O3S and a molecular weight of 435.91 g/mol. Its IUPAC name is 8-(3-chloro-4-fluorobenzoyl)-N-(thiophen-2-ylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

Molecular Properties

Compound Name8-(3-chloro-4-fluorobenzoyl)-N-(thiophen-2-ylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
PubChem CID91001476
Molecular FormulaC20H19ClFN3O3S
Molecular Weight435.91 g/mol
Exact Mass435.08
IUPAC Name8-(3-chloro-4-fluorobenzoyl)-N-(thiophen-2-ylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESO=C(NCc1cccs1)C1=CC2(CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)ON1
InChIInChI=1S/C20H19ClFN3O3S/c21-15-10-13(3-4-16(15)22)19(27)25-7-5-20(6-8-25)11-17(24-28-20)18(26)23-12-14-2-1-9-29-14/h1-4,9-11,24H,5-8,12H2,(H,23,26)
InChIKeyMIEAAJCJVIZMNQ-UHFFFAOYSA-N
XLogP3.25
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-4-fluorobenzoyl)-N-(thiophen-2-ylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The IUPAC name of 8-(3-chloro-4-fluorobenzoyl)-N-(thiophen-2-ylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (CID 91001476) is 8-(3-chloro-4-fluorobenzoyl)-N-(thiophen-2-ylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.
What is the SMILES notation for 8-(3-chloro-4-fluorobenzoyl)-N-(thiophen-2-ylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The canonical SMILES for 8-(3-chloro-4-fluorobenzoyl)-N-(thiophen-2-ylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is O=C(NCc1cccs1)C1=CC2(CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)ON1.
What is the InChIKey of 8-(3-chloro-4-fluorobenzoyl)-N-(thiophen-2-ylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The InChIKey is MIEAAJCJVIZMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O3S/c21-15-10-13(3-4-16(15)22)19(27)25-7-5-20(6-8-25)11-17(24-28-20)18(26)23-12-14-2-1-9-29-14/h1-4,9-11,24H,5-8,12H2,(H,23,26).
What are the key properties of 8-(3-chloro-4-fluorobenzoyl)-N-(thiophen-2-ylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
8-(3-chloro-4-fluorobenzoyl)-N-(thiophen-2-ylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide has a molecular weight of 435.91 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloro-4-fluorobenzoyl)-N-(thiophen-2-ylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is sourced from PubChem (CID 91001476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).