N-(2,6-dichlorophenyl)-4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

C22H23Cl2N3O3S — CID 3929689

IUPACN-(2,6-dichlorophenyl)-4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCOc1ccc(C(=O)N2CCSC23CCN(C(=O)Nc2c(Cl)cccc2Cl)CC3)cc1
InChIInChI=1S/C22H23Cl2N3O3S/c1-30-16-7-5-15(6-8-16)20(28)27-13-14-31-22(27)9-11-26(12-10-22)21(29)25-19-17(23)3-2-4-18(19)24/h2-8H,9-14H2,1H3,(H,25,29)
InChIKeyXJTYIFLBXIWEIW-UHFFFAOYSA-N
MW480.42 g/mol
LogP5.22
Rot. Bonds3

About N-(2,6-dichlorophenyl)-4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

N-(2,6-dichlorophenyl)-4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 3929689) has the molecular formula C22H23Cl2N3O3S and a molecular weight of 480.42 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-(2,6-dichlorophenyl)-4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID3929689
Molecular FormulaC22H23Cl2N3O3S
Molecular Weight480.42 g/mol
Exact Mass479.08
IUPAC NameN-(2,6-dichlorophenyl)-4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCOc1ccc(C(=O)N2CCSC23CCN(C(=O)Nc2c(Cl)cccc2Cl)CC3)cc1
InChIInChI=1S/C22H23Cl2N3O3S/c1-30-16-7-5-15(6-8-16)20(28)27-13-14-31-22(27)9-11-26(12-10-22)21(29)25-19-17(23)3-2-4-18(19)24/h2-8H,9-14H2,1H3,(H,25,29)
InChIKeyXJTYIFLBXIWEIW-UHFFFAOYSA-N
XLogP5.22
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.42
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichlorophenyl)-4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-(2,6-dichlorophenyl)-4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (CID 3929689) is N-(2,6-dichlorophenyl)-4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-(2,6-dichlorophenyl)-4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-(2,6-dichlorophenyl)-4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is COc1ccc(C(=O)N2CCSC23CCN(C(=O)Nc2c(Cl)cccc2Cl)CC3)cc1.
What is the InChIKey of N-(2,6-dichlorophenyl)-4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is XJTYIFLBXIWEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O3S/c1-30-16-7-5-15(6-8-16)20(28)27-13-14-31-22(27)9-11-26(12-10-22)21(29)25-19-17(23)3-2-4-18(19)24/h2-8H,9-14H2,1H3,(H,25,29).
What are the key properties of N-(2,6-dichlorophenyl)-4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
N-(2,6-dichlorophenyl)-4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 480.42 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichlorophenyl)-4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 3929689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).