1-N-ethyl-3-methyl-4-[1-[4-methyl-3-[(1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propyl]benzene-1,2-diamine

C27H34N4O2S — CID 166852262

IUPAC1-N-ethyl-3-methyl-4-[1-[4-methyl-3-[(1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propyl]benzene-1,2-diamine
SMILESCCNc1ccc(C(CC)c2ccc(C)c(CN3CCOc4ncccc4S3=O)c2)c(C)c1N
InChIInChI=1S/C27H34N4O2S/c1-5-22(23-11-12-24(29-6-2)26(28)19(23)4)20-10-9-18(3)21(16-20)17-31-14-15-33-27-25(34(31)32)8-7-13-30-27/h7-13,16,22,29H,5-6,14-15,17,28H2,1-4H3
InChIKeyJYIRDDOKQBLSRC-UHFFFAOYSA-N
MW478.66 g/mol
LogP5.17
Rot. Bonds7

About 1-N-ethyl-3-methyl-4-[1-[4-methyl-3-[(1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propyl]benzene-1,2-diamine

1-N-ethyl-3-methyl-4-[1-[4-methyl-3-[(1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propyl]benzene-1,2-diamine (PubChem CID 166852262) has the molecular formula C27H34N4O2S and a molecular weight of 478.66 g/mol. Its IUPAC name is 1-N-ethyl-3-methyl-4-[1-[4-methyl-3-[(1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propyl]benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-ethyl-3-methyl-4-[1-[4-methyl-3-[(1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propyl]benzene-1,2-diamine
PubChem CID166852262
Molecular FormulaC27H34N4O2S
Molecular Weight478.66 g/mol
Exact Mass478.24
IUPAC Name1-N-ethyl-3-methyl-4-[1-[4-methyl-3-[(1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propyl]benzene-1,2-diamine
SMILESCCNc1ccc(C(CC)c2ccc(C)c(CN3CCOc4ncccc4S3=O)c2)c(C)c1N
InChIInChI=1S/C27H34N4O2S/c1-5-22(23-11-12-24(29-6-2)26(28)19(23)4)20-10-9-18(3)21(16-20)17-31-14-15-33-27-25(34(31)32)8-7-13-30-27/h7-13,16,22,29H,5-6,14-15,17,28H2,1-4H3
InChIKeyJYIRDDOKQBLSRC-UHFFFAOYSA-N
XLogP5.17
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.66
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-3-methyl-4-[1-[4-methyl-3-[(1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propyl]benzene-1,2-diamine?
The IUPAC name of 1-N-ethyl-3-methyl-4-[1-[4-methyl-3-[(1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propyl]benzene-1,2-diamine (CID 166852262) is 1-N-ethyl-3-methyl-4-[1-[4-methyl-3-[(1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propyl]benzene-1,2-diamine.
What is the SMILES notation for 1-N-ethyl-3-methyl-4-[1-[4-methyl-3-[(1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propyl]benzene-1,2-diamine?
The canonical SMILES for 1-N-ethyl-3-methyl-4-[1-[4-methyl-3-[(1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propyl]benzene-1,2-diamine is CCNc1ccc(C(CC)c2ccc(C)c(CN3CCOc4ncccc4S3=O)c2)c(C)c1N.
What is the InChIKey of 1-N-ethyl-3-methyl-4-[1-[4-methyl-3-[(1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propyl]benzene-1,2-diamine?
The InChIKey is JYIRDDOKQBLSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2S/c1-5-22(23-11-12-24(29-6-2)26(28)19(23)4)20-10-9-18(3)21(16-20)17-31-14-15-33-27-25(34(31)32)8-7-13-30-27/h7-13,16,22,29H,5-6,14-15,17,28H2,1-4H3.
What are the key properties of 1-N-ethyl-3-methyl-4-[1-[4-methyl-3-[(1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propyl]benzene-1,2-diamine?
1-N-ethyl-3-methyl-4-[1-[4-methyl-3-[(1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propyl]benzene-1,2-diamine has a molecular weight of 478.66 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-3-methyl-4-[1-[4-methyl-3-[(1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propyl]benzene-1,2-diamine is sourced from PubChem (CID 166852262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).