tert-butyl 4-[2-[(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)sulfanyloxyamino]ethyl]piperidine-1-carboxylate

C25H31N3O4S2 — CID 144921878

IUPACtert-butyl 4-[2-[(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)sulfanyloxyamino]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCNOSc2ccc3c(c2)NC(=O)c2ccccc2S3)CC1
InChIInChI=1S/C25H31N3O4S2/c1-25(2,3)31-24(30)28-14-11-17(12-15-28)10-13-26-32-34-18-8-9-22-20(16-18)27-23(29)19-6-4-5-7-21(19)33-22/h4-9,16-17,26H,10-15H2,1-3H3,(H,27,29)
InChIKeyDGDNRUQJMNJFHO-UHFFFAOYSA-N
MW501.67 g/mol
LogP5.97
Rot. Bonds6

About tert-butyl 4-[2-[(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)sulfanyloxyamino]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)sulfanyloxyamino]ethyl]piperidine-1-carboxylate (PubChem CID 144921878) has the molecular formula C25H31N3O4S2 and a molecular weight of 501.67 g/mol. Its IUPAC name is tert-butyl 4-[2-[(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)sulfanyloxyamino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)sulfanyloxyamino]ethyl]piperidine-1-carboxylate
PubChem CID144921878
Molecular FormulaC25H31N3O4S2
Molecular Weight501.67 g/mol
Exact Mass501.18
IUPAC Nametert-butyl 4-[2-[(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)sulfanyloxyamino]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCNOSc2ccc3c(c2)NC(=O)c2ccccc2S3)CC1
InChIInChI=1S/C25H31N3O4S2/c1-25(2,3)31-24(30)28-14-11-17(12-15-28)10-13-26-32-34-18-8-9-22-20(16-18)27-23(29)19-6-4-5-7-21(19)33-22/h4-9,16-17,26H,10-15H2,1-3H3,(H,27,29)
InChIKeyDGDNRUQJMNJFHO-UHFFFAOYSA-N
XLogP5.97
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.67
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)sulfanyloxyamino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)sulfanyloxyamino]ethyl]piperidine-1-carboxylate (CID 144921878) is tert-butyl 4-[2-[(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)sulfanyloxyamino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)sulfanyloxyamino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)sulfanyloxyamino]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCNOSc2ccc3c(c2)NC(=O)c2ccccc2S3)CC1.
What is the InChIKey of tert-butyl 4-[2-[(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)sulfanyloxyamino]ethyl]piperidine-1-carboxylate?
The InChIKey is DGDNRUQJMNJFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S2/c1-25(2,3)31-24(30)28-14-11-17(12-15-28)10-13-26-32-34-18-8-9-22-20(16-18)27-23(29)19-6-4-5-7-21(19)33-22/h4-9,16-17,26H,10-15H2,1-3H3,(H,27,29).
What are the key properties of tert-butyl 4-[2-[(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)sulfanyloxyamino]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)sulfanyloxyamino]ethyl]piperidine-1-carboxylate has a molecular weight of 501.67 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)sulfanyloxyamino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 144921878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).