2-formyl-N-[(2R,3S,4S)-4-methanethioyl-5,5-dimethyl-8-oxo-2-pentyl-7-oxa-1,9-diazaspiro[2.6]nonan-1-yl]benzamide

C22H29N3O4S — CID 131991440

IUPAC2-formyl-N-[(2R,3S,4S)-4-methanethioyl-5,5-dimethyl-8-oxo-2-pentyl-7-oxa-1,9-diazaspiro[2.6]nonan-1-yl]benzamide
SMILESCCCCC[C@H]1N(NC(=O)c2ccccc2C=O)[C@]12NC(=O)OCC(C)(C)[C@@H]2C=S
InChIInChI=1S/C22H29N3O4S/c1-4-5-6-11-18-22(17(13-30)21(2,3)14-29-20(28)23-22)25(18)24-19(27)16-10-8-7-9-15(16)12-26/h7-10,12-13,17-18H,4-6,11,14H2,1-3H3,(H,23,28)(H,24,27)/t17-,18+,22-,25?/m0/s1
InChIKeyJLAGSFSTEMMQRR-NRILOXMTSA-N
MW431.56 g/mol
LogP3.49
Rot. Bonds8

About 2-formyl-N-[(2R,3S,4S)-4-methanethioyl-5,5-dimethyl-8-oxo-2-pentyl-7-oxa-1,9-diazaspiro[2.6]nonan-1-yl]benzamide

2-formyl-N-[(2R,3S,4S)-4-methanethioyl-5,5-dimethyl-8-oxo-2-pentyl-7-oxa-1,9-diazaspiro[2.6]nonan-1-yl]benzamide (PubChem CID 131991440) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is 2-formyl-N-[(2R,3S,4S)-4-methanethioyl-5,5-dimethyl-8-oxo-2-pentyl-7-oxa-1,9-diazaspiro[2.6]nonan-1-yl]benzamide.

Molecular Properties

Compound Name2-formyl-N-[(2R,3S,4S)-4-methanethioyl-5,5-dimethyl-8-oxo-2-pentyl-7-oxa-1,9-diazaspiro[2.6]nonan-1-yl]benzamide
PubChem CID131991440
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name2-formyl-N-[(2R,3S,4S)-4-methanethioyl-5,5-dimethyl-8-oxo-2-pentyl-7-oxa-1,9-diazaspiro[2.6]nonan-1-yl]benzamide
SMILESCCCCC[C@H]1N(NC(=O)c2ccccc2C=O)[C@]12NC(=O)OCC(C)(C)[C@@H]2C=S
InChIInChI=1S/C22H29N3O4S/c1-4-5-6-11-18-22(17(13-30)21(2,3)14-29-20(28)23-22)25(18)24-19(27)16-10-8-7-9-15(16)12-26/h7-10,12-13,17-18H,4-6,11,14H2,1-3H3,(H,23,28)(H,24,27)/t17-,18+,22-,25?/m0/s1
InChIKeyJLAGSFSTEMMQRR-NRILOXMTSA-N
XLogP3.49
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-formyl-N-[(2R,3S,4S)-4-methanethioyl-5,5-dimethyl-8-oxo-2-pentyl-7-oxa-1,9-diazaspiro[2.6]nonan-1-yl]benzamide?
The IUPAC name of 2-formyl-N-[(2R,3S,4S)-4-methanethioyl-5,5-dimethyl-8-oxo-2-pentyl-7-oxa-1,9-diazaspiro[2.6]nonan-1-yl]benzamide (CID 131991440) is 2-formyl-N-[(2R,3S,4S)-4-methanethioyl-5,5-dimethyl-8-oxo-2-pentyl-7-oxa-1,9-diazaspiro[2.6]nonan-1-yl]benzamide.
What is the SMILES notation for 2-formyl-N-[(2R,3S,4S)-4-methanethioyl-5,5-dimethyl-8-oxo-2-pentyl-7-oxa-1,9-diazaspiro[2.6]nonan-1-yl]benzamide?
The canonical SMILES for 2-formyl-N-[(2R,3S,4S)-4-methanethioyl-5,5-dimethyl-8-oxo-2-pentyl-7-oxa-1,9-diazaspiro[2.6]nonan-1-yl]benzamide is CCCCC[C@H]1N(NC(=O)c2ccccc2C=O)[C@]12NC(=O)OCC(C)(C)[C@@H]2C=S.
What is the InChIKey of 2-formyl-N-[(2R,3S,4S)-4-methanethioyl-5,5-dimethyl-8-oxo-2-pentyl-7-oxa-1,9-diazaspiro[2.6]nonan-1-yl]benzamide?
The InChIKey is JLAGSFSTEMMQRR-NRILOXMTSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-4-5-6-11-18-22(17(13-30)21(2,3)14-29-20(28)23-22)25(18)24-19(27)16-10-8-7-9-15(16)12-26/h7-10,12-13,17-18H,4-6,11,14H2,1-3H3,(H,23,28)(H,24,27)/t17-,18+,22-,25?/m0/s1.
What are the key properties of 2-formyl-N-[(2R,3S,4S)-4-methanethioyl-5,5-dimethyl-8-oxo-2-pentyl-7-oxa-1,9-diazaspiro[2.6]nonan-1-yl]benzamide?
2-formyl-N-[(2R,3S,4S)-4-methanethioyl-5,5-dimethyl-8-oxo-2-pentyl-7-oxa-1,9-diazaspiro[2.6]nonan-1-yl]benzamide has a molecular weight of 431.56 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-N-[(2R,3S,4S)-4-methanethioyl-5,5-dimethyl-8-oxo-2-pentyl-7-oxa-1,9-diazaspiro[2.6]nonan-1-yl]benzamide is sourced from PubChem (CID 131991440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).