3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one

C22H22ClFN4O4S — CID 175669590

IUPAC3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESCC(C)(C)c1nnc(-c2cc3c(cc2F)S(=O)(=O)CC(N)C(=O)N3Cc2ccc(Cl)cc2)o1
InChIInChI=1S/C22H22ClFN4O4S/c1-22(2,3)21-27-26-19(32-21)14-8-17-18(9-15(14)24)33(30,31)11-16(25)20(29)28(17)10-12-4-6-13(23)7-5-12/h4-9,16H,10-11,25H2,1-3H3
InChIKeyKCGBOCHOBRAFDS-UHFFFAOYSA-N
MW492.96 g/mol
LogP3.47
Rot. Bonds3

About 3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one

3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 175669590) has the molecular formula C22H22ClFN4O4S and a molecular weight of 492.96 g/mol. Its IUPAC name is 3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

Molecular Properties

Compound Name3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
PubChem CID175669590
Molecular FormulaC22H22ClFN4O4S
Molecular Weight492.96 g/mol
Exact Mass492.10
IUPAC Name3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESCC(C)(C)c1nnc(-c2cc3c(cc2F)S(=O)(=O)CC(N)C(=O)N3Cc2ccc(Cl)cc2)o1
InChIInChI=1S/C22H22ClFN4O4S/c1-22(2,3)21-27-26-19(32-21)14-8-17-18(9-15(14)24)33(30,31)11-16(25)20(29)28(17)10-12-4-6-13(23)7-5-12/h4-9,16H,10-11,25H2,1-3H3
InChIKeyKCGBOCHOBRAFDS-UHFFFAOYSA-N
XLogP3.47
TPSA119.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The IUPAC name of 3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (CID 175669590) is 3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one.
What is the SMILES notation for 3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The canonical SMILES for 3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is CC(C)(C)c1nnc(-c2cc3c(cc2F)S(=O)(=O)CC(N)C(=O)N3Cc2ccc(Cl)cc2)o1.
What is the InChIKey of 3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The InChIKey is KCGBOCHOBRAFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O4S/c1-22(2,3)21-27-26-19(32-21)14-8-17-18(9-15(14)24)33(30,31)11-16(25)20(29)28(17)10-12-4-6-13(23)7-5-12/h4-9,16H,10-11,25H2,1-3H3.
What are the key properties of 3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 492.96 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 175669590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).