N-(1,1-dioxothiolan-3-yl)-9-[(4-propan-2-ylphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide

C22H31N3O4S — CID 155874906

IUPACN-(1,1-dioxothiolan-3-yl)-9-[(4-propan-2-ylphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
SMILESCC(C)c1ccc(CN2CCCC3(CC(C(=O)NC4CCS(=O)(=O)C4)=NO3)C2)cc1
InChIInChI=1S/C22H31N3O4S/c1-16(2)18-6-4-17(5-7-18)13-25-10-3-9-22(15-25)12-20(24-29-22)21(26)23-19-8-11-30(27,28)14-19/h4-7,16,19H,3,8-15H2,1-2H3,(H,23,26)
InChIKeyRCHQSTJHGUNSSP-UHFFFAOYSA-N
MW433.57 g/mol
LogP2.22
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-9-[(4-propan-2-ylphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide

N-(1,1-dioxothiolan-3-yl)-9-[(4-propan-2-ylphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide (PubChem CID 155874906) has the molecular formula C22H31N3O4S and a molecular weight of 433.57 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-9-[(4-propan-2-ylphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-9-[(4-propan-2-ylphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
PubChem CID155874906
Molecular FormulaC22H31N3O4S
Molecular Weight433.57 g/mol
Exact Mass433.20
IUPAC NameN-(1,1-dioxothiolan-3-yl)-9-[(4-propan-2-ylphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
SMILESCC(C)c1ccc(CN2CCCC3(CC(C(=O)NC4CCS(=O)(=O)C4)=NO3)C2)cc1
InChIInChI=1S/C22H31N3O4S/c1-16(2)18-6-4-17(5-7-18)13-25-10-3-9-22(15-25)12-20(24-29-22)21(26)23-19-8-11-30(27,28)14-19/h4-7,16,19H,3,8-15H2,1-2H3,(H,23,26)
InChIKeyRCHQSTJHGUNSSP-UHFFFAOYSA-N
XLogP2.22
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-9-(pyridin-2-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155864656
N-(3,3-difluorocyclobutyl)-9-(3-methylbutyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 131682510
N-[(3R)-1,1-dioxothiolan-3-yl]-2-hydroxy-5-propan-2-ylbenzamide
CID 94801529
9-[(1-propan-2-ylpyrazol-4-yl)methyl]-N-(2,2,2-trifluoroethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 171695428
4-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113107862
N-(1,1-dioxothiolan-3-yl)-6-(4-propan-2-ylanilino)pyridine-3-carboxamide
CID 109159362
[4-(dimethylamino)piperidin-1-yl]-[(5R)-7-[(4-ethylphenyl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-3-yl]methanone
CID 97491444
N-(1,1-dioxothiolan-3-yl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113109699
9-[(3,3-difluorocyclobutyl)methyl]-N-propyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 131682428
7-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 131644328
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 7259878
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 7259881

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-9-[(4-propan-2-ylphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-9-[(4-propan-2-ylphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide (CID 155874906) is N-(1,1-dioxothiolan-3-yl)-9-[(4-propan-2-ylphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-9-[(4-propan-2-ylphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-9-[(4-propan-2-ylphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide is CC(C)c1ccc(CN2CCCC3(CC(C(=O)NC4CCS(=O)(=O)C4)=NO3)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-9-[(4-propan-2-ylphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?
The InChIKey is RCHQSTJHGUNSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4S/c1-16(2)18-6-4-17(5-7-18)13-25-10-3-9-22(15-25)12-20(24-29-22)21(26)23-19-8-11-30(27,28)14-19/h4-7,16,19H,3,8-15H2,1-2H3,(H,23,26).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-9-[(4-propan-2-ylphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-9-[(4-propan-2-ylphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide has a molecular weight of 433.57 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-9-[(4-propan-2-ylphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide is sourced from PubChem (CID 155874906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).