N,N-dipropyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide

C21H29N3O5S — CID 91908823

IUPACN,N-dipropyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide
SMILESCCCN(CCC)C(=O)c1ccc(CN2C(=O)NC3(CCS(=O)(=O)CC3)C2=O)cc1
InChIInChI=1S/C21H29N3O5S/c1-3-11-23(12-4-2)18(25)17-7-5-16(6-8-17)15-24-19(26)21(22-20(24)27)9-13-30(28,29)14-10-21/h5-8H,3-4,9-15H2,1-2H3,(H,22,27)
InChIKeyINRXHMMUPVEXMK-UHFFFAOYSA-N
MW435.55 g/mol
LogP1.95
Rot. Bonds7

About N,N-dipropyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide

N,N-dipropyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide (PubChem CID 91908823) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is N,N-dipropyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide.

Molecular Properties

Compound NameN,N-dipropyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide
PubChem CID91908823
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC NameN,N-dipropyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide
SMILESCCCN(CCC)C(=O)c1ccc(CN2C(=O)NC3(CCS(=O)(=O)CC3)C2=O)cc1
InChIInChI=1S/C21H29N3O5S/c1-3-11-23(12-4-2)18(25)17-7-5-16(6-8-17)15-24-19(26)21(22-20(24)27)9-13-30(28,29)14-10-21/h5-8H,3-4,9-15H2,1-2H3,(H,22,27)
InChIKeyINRXHMMUPVEXMK-UHFFFAOYSA-N
XLogP1.95
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dipropyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide?
The IUPAC name of N,N-dipropyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide (CID 91908823) is N,N-dipropyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide.
What is the SMILES notation for N,N-dipropyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide?
The canonical SMILES for N,N-dipropyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide is CCCN(CCC)C(=O)c1ccc(CN2C(=O)NC3(CCS(=O)(=O)CC3)C2=O)cc1.
What is the InChIKey of N,N-dipropyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide?
The InChIKey is INRXHMMUPVEXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-3-11-23(12-4-2)18(25)17-7-5-16(6-8-17)15-24-19(26)21(22-20(24)27)9-13-30(28,29)14-10-21/h5-8H,3-4,9-15H2,1-2H3,(H,22,27).
What are the key properties of N,N-dipropyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide?
N,N-dipropyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide has a molecular weight of 435.55 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dipropyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide is sourced from PubChem (CID 91908823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).