N-(1,1-dioxothietan-3-yl)-9-(pyridin-4-ylmethyl)-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide

C17H23N3O5S — CID 131682731

IUPACN-(1,1-dioxothietan-3-yl)-9-(pyridin-4-ylmethyl)-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide
SMILESO=C(NC1CS(=O)(=O)C1)C1CC2(CO1)CN(Cc1ccncc1)CCO2
InChIInChI=1S/C17H23N3O5S/c21-16(19-14-9-26(22,23)10-14)15-7-17(12-24-15)11-20(5-6-25-17)8-13-1-3-18-4-2-13/h1-4,14-15H,5-12H2,(H,19,21)
InChIKeyVUAMCZSBZRMYRR-UHFFFAOYSA-N
MW381.45 g/mol
LogP-0.65
Rot. Bonds4

About N-(1,1-dioxothietan-3-yl)-9-(pyridin-4-ylmethyl)-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide

N-(1,1-dioxothietan-3-yl)-9-(pyridin-4-ylmethyl)-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide (PubChem CID 131682731) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is N-(1,1-dioxothietan-3-yl)-9-(pyridin-4-ylmethyl)-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothietan-3-yl)-9-(pyridin-4-ylmethyl)-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide
PubChem CID131682731
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC NameN-(1,1-dioxothietan-3-yl)-9-(pyridin-4-ylmethyl)-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide
SMILESO=C(NC1CS(=O)(=O)C1)C1CC2(CO1)CN(Cc1ccncc1)CCO2
InChIInChI=1S/C17H23N3O5S/c21-16(19-14-9-26(22,23)10-14)15-7-17(12-24-15)11-20(5-6-25-17)8-13-1-3-18-4-2-13/h1-4,14-15H,5-12H2,(H,19,21)
InChIKeyVUAMCZSBZRMYRR-UHFFFAOYSA-N
XLogP-0.65
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclohexyl-9-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide
CID 155874996
1-[(6S)-4-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone
CID 97373177
1,1-dimethyl-3-[(5R,9S)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea
CID 97476683
4-(pyridin-4-ylmethyl)-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 134072499
N-[(3,5-difluorophenyl)methyl]-9-(1H-imidazol-5-ylmethyl)-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide
CID 131682721
9-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[(4-methylphenyl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide
CID 155880236
(1S,5R)-N-ethyl-N-methyl-4'-(pyridin-4-ylmethyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-sulfonamide
CID 146039750
N-[(4-fluorophenyl)methyl]-9-[[3-(trifluoromethyl)phenyl]methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide
CID 155874837
9-(1H-imidazol-5-ylmethyl)-N-[(5-methylpyrimidin-2-yl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide
CID 131682613
N-[(5R,9R)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyridine-3-carboxamide
CID 97476036
9-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide
CID 155880232
4-(pyridin-2-ylmethyl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;tetrakis(2,2,2-trifluoroacetic acid)
CID 155863295

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothietan-3-yl)-9-(pyridin-4-ylmethyl)-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide?
The IUPAC name of N-(1,1-dioxothietan-3-yl)-9-(pyridin-4-ylmethyl)-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide (CID 131682731) is N-(1,1-dioxothietan-3-yl)-9-(pyridin-4-ylmethyl)-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothietan-3-yl)-9-(pyridin-4-ylmethyl)-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothietan-3-yl)-9-(pyridin-4-ylmethyl)-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide is O=C(NC1CS(=O)(=O)C1)C1CC2(CO1)CN(Cc1ccncc1)CCO2.
What is the InChIKey of N-(1,1-dioxothietan-3-yl)-9-(pyridin-4-ylmethyl)-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide?
The InChIKey is VUAMCZSBZRMYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5S/c21-16(19-14-9-26(22,23)10-14)15-7-17(12-24-15)11-20(5-6-25-17)8-13-1-3-18-4-2-13/h1-4,14-15H,5-12H2,(H,19,21).
What are the key properties of N-(1,1-dioxothietan-3-yl)-9-(pyridin-4-ylmethyl)-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide?
N-(1,1-dioxothietan-3-yl)-9-(pyridin-4-ylmethyl)-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 381.45 g/mol, XLogP of -0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothietan-3-yl)-9-(pyridin-4-ylmethyl)-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 131682731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).