3-[2-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)oxy]ethyl]-1-methylimidazolidine-2,4-dione

C26H34N4O3S2 — CID 169161967

IUPAC3-[2-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)oxy]ethyl]-1-methylimidazolidine-2,4-dione
SMILESCCCCC1CN(c2ccccc2)c2cc(SC)c(OCCN3C(=O)CN(C)C3=O)cc2SN1C
InChIInChI=1S/C26H34N4O3S2/c1-5-6-10-20-17-30(19-11-8-7-9-12-19)21-15-24(34-4)22(16-23(21)35-28(20)3)33-14-13-29-25(31)18-27(2)26(29)32/h7-9,11-12,15-16,20H,5-6,10,13-14,17-18H2,1-4H3
InChIKeyMRDZAQMCLMPCDF-UHFFFAOYSA-N
MW514.72 g/mol
LogP5.33
Rot. Bonds9

About 3-[2-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)oxy]ethyl]-1-methylimidazolidine-2,4-dione

3-[2-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)oxy]ethyl]-1-methylimidazolidine-2,4-dione (PubChem CID 169161967) has the molecular formula C26H34N4O3S2 and a molecular weight of 514.72 g/mol. Its IUPAC name is 3-[2-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)oxy]ethyl]-1-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)oxy]ethyl]-1-methylimidazolidine-2,4-dione
PubChem CID169161967
Molecular FormulaC26H34N4O3S2
Molecular Weight514.72 g/mol
Exact Mass514.21
IUPAC Name3-[2-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)oxy]ethyl]-1-methylimidazolidine-2,4-dione
SMILESCCCCC1CN(c2ccccc2)c2cc(SC)c(OCCN3C(=O)CN(C)C3=O)cc2SN1C
InChIInChI=1S/C26H34N4O3S2/c1-5-6-10-20-17-30(19-11-8-7-9-12-19)21-15-24(34-4)22(16-23(21)35-28(20)3)33-14-13-29-25(31)18-27(2)26(29)32/h7-9,11-12,15-16,20H,5-6,10,13-14,17-18H2,1-4H3
InChIKeyMRDZAQMCLMPCDF-UHFFFAOYSA-N
XLogP5.33
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.72
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[2-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)oxy]ethyl]-1-methylimidazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)oxy]ethyl]-1-methylimidazolidine-2,4-dione?
The IUPAC name of 3-[2-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)oxy]ethyl]-1-methylimidazolidine-2,4-dione (CID 169161967) is 3-[2-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)oxy]ethyl]-1-methylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)oxy]ethyl]-1-methylimidazolidine-2,4-dione?
The canonical SMILES for 3-[2-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)oxy]ethyl]-1-methylimidazolidine-2,4-dione is CCCCC1CN(c2ccccc2)c2cc(SC)c(OCCN3C(=O)CN(C)C3=O)cc2SN1C.
What is the InChIKey of 3-[2-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)oxy]ethyl]-1-methylimidazolidine-2,4-dione?
The InChIKey is MRDZAQMCLMPCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3S2/c1-5-6-10-20-17-30(19-11-8-7-9-12-19)21-15-24(34-4)22(16-23(21)35-28(20)3)33-14-13-29-25(31)18-27(2)26(29)32/h7-9,11-12,15-16,20H,5-6,10,13-14,17-18H2,1-4H3.
What are the key properties of 3-[2-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)oxy]ethyl]-1-methylimidazolidine-2,4-dione?
3-[2-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)oxy]ethyl]-1-methylimidazolidine-2,4-dione has a molecular weight of 514.72 g/mol, XLogP of 5.33, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)oxy]ethyl]-1-methylimidazolidine-2,4-dione is sourced from PubChem (CID 169161967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).