N-[2-(8-methyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)benzamide

C21H24N2O4S — CID 170962707

IUPACN-[2-(8-methyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)benzamide
SMILESCc1ccc(-c2ccc(C(=O)NCC(=O)N3CC4(CC3C)OCCO4)cc2)s1
InChIInChI=1S/C21H24N2O4S/c1-14-11-21(26-9-10-27-21)13-23(14)19(24)12-22-20(25)17-6-4-16(5-7-17)18-8-3-15(2)28-18/h3-8,14H,9-13H2,1-2H3,(H,22,25)
InChIKeyVGHCZCRVVIFQEH-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.82
Rot. Bonds4

About N-[2-(8-methyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)benzamide

N-[2-(8-methyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)benzamide (PubChem CID 170962707) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[2-(8-methyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)benzamide.

Molecular Properties

Compound NameN-[2-(8-methyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)benzamide
PubChem CID170962707
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC NameN-[2-(8-methyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)benzamide
SMILESCc1ccc(-c2ccc(C(=O)NCC(=O)N3CC4(CC3C)OCCO4)cc2)s1
InChIInChI=1S/C21H24N2O4S/c1-14-11-21(26-9-10-27-21)13-23(14)19(24)12-22-20(25)17-6-4-16(5-7-17)18-8-3-15(2)28-18/h3-8,14H,9-13H2,1-2H3,(H,22,25)
InChIKeyVGHCZCRVVIFQEH-UHFFFAOYSA-N
XLogP2.82
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(8-methyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)benzamide?
The IUPAC name of N-[2-(8-methyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)benzamide (CID 170962707) is N-[2-(8-methyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)benzamide.
What is the SMILES notation for N-[2-(8-methyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)benzamide?
The canonical SMILES for N-[2-(8-methyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)benzamide is Cc1ccc(-c2ccc(C(=O)NCC(=O)N3CC4(CC3C)OCCO4)cc2)s1.
What is the InChIKey of N-[2-(8-methyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)benzamide?
The InChIKey is VGHCZCRVVIFQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-14-11-21(26-9-10-27-21)13-23(14)19(24)12-22-20(25)17-6-4-16(5-7-17)18-8-3-15(2)28-18/h3-8,14H,9-13H2,1-2H3,(H,22,25).
What are the key properties of N-[2-(8-methyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)benzamide?
N-[2-(8-methyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)benzamide has a molecular weight of 400.50 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(8-methyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)benzamide is sourced from PubChem (CID 170962707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).