3-[[2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl]amino]propan-1-ol

C22H29N3O4S — CID 146413047

IUPAC3-[[2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl]amino]propan-1-ol
SMILESCc1ccccc1CN1CC2(CCOCC2)Oc2nc(NCCCO)ccc2S1=O
InChIInChI=1S/C22H29N3O4S/c1-17-5-2-3-6-18(17)15-25-16-22(9-13-28-14-10-22)29-21-19(30(25)27)7-8-20(24-21)23-11-4-12-26/h2-3,5-8,26H,4,9-16H2,1H3,(H,23,24)
InChIKeyVUAMNVBNORAIFW-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.65
Rot. Bonds6

About 3-[[2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl]amino]propan-1-ol

3-[[2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl]amino]propan-1-ol (PubChem CID 146413047) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is 3-[[2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl]amino]propan-1-ol
PubChem CID146413047
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name3-[[2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl]amino]propan-1-ol
SMILESCc1ccccc1CN1CC2(CCOCC2)Oc2nc(NCCCO)ccc2S1=O
InChIInChI=1S/C22H29N3O4S/c1-17-5-2-3-6-18(17)15-25-16-22(9-13-28-14-10-22)29-21-19(30(25)27)7-8-20(24-21)23-11-4-12-26/h2-3,5-8,26H,4,9-16H2,1H3,(H,23,24)
InChIKeyVUAMNVBNORAIFW-UHFFFAOYSA-N
XLogP2.65
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl]amino]propan-1-ol?
The IUPAC name of 3-[[2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl]amino]propan-1-ol (CID 146413047) is 3-[[2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl]amino]propan-1-ol is Cc1ccccc1CN1CC2(CCOCC2)Oc2nc(NCCCO)ccc2S1=O.
What is the InChIKey of 3-[[2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl]amino]propan-1-ol?
The InChIKey is VUAMNVBNORAIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-17-5-2-3-6-18(17)15-25-16-22(9-13-28-14-10-22)29-21-19(30(25)27)7-8-20(24-21)23-11-4-12-26/h2-3,5-8,26H,4,9-16H2,1H3,(H,23,24).
What are the key properties of 3-[[2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl]amino]propan-1-ol?
3-[[2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl]amino]propan-1-ol has a molecular weight of 431.56 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl]amino]propan-1-ol is sourced from PubChem (CID 146413047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).