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

C24H25ClFN5O4S — CID 171774076

IUPAC(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(cyclohexylamino)-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESN[C@H]1CS(=O)(=O)c2cc(F)c(-c3nnc(NC4CCCCC4)o3)cc2N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C24H25ClFN5O4S/c25-15-8-6-14(7-9-15)12-31-20-10-17(18(26)11-21(20)36(33,34)13-19(27)23(31)32)22-29-30-24(35-22)28-16-4-2-1-3-5-16/h6-11,16,19H,1-5,12-13,27H2,(H,28,30)/t19-/m0/s1
InChIKeyAIKIXSXYDLKAEZ-IBGZPJMESA-N
MW534.01 g/mol
LogP3.92
Rot. Bonds5

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

(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(cyclohexylamino)-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 171774076) has the molecular formula C24H25ClFN5O4S and a molecular weight of 534.01 g/mol. Its IUPAC name is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(cyclohexylamino)-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(cyclohexylamino)-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
PubChem CID171774076
Molecular FormulaC24H25ClFN5O4S
Molecular Weight534.01 g/mol
Exact Mass533.13
IUPAC Name(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(cyclohexylamino)-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESN[C@H]1CS(=O)(=O)c2cc(F)c(-c3nnc(NC4CCCCC4)o3)cc2N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C24H25ClFN5O4S/c25-15-8-6-14(7-9-15)12-31-20-10-17(18(26)11-21(20)36(33,34)13-19(27)23(31)32)22-29-30-24(35-22)28-16-4-2-1-3-5-16/h6-11,16,19H,1-5,12-13,27H2,(H,28,30)/t19-/m0/s1
InChIKeyAIKIXSXYDLKAEZ-IBGZPJMESA-N
XLogP3.92
TPSA131.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.01
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(cyclohexylamino)-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(cyclohexylamino)-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(cyclohexylamino)-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (CID 171774076) is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(cyclohexylamino)-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one.
What is the SMILES notation for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(cyclohexylamino)-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The canonical SMILES for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(cyclohexylamino)-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is N[C@H]1CS(=O)(=O)c2cc(F)c(-c3nnc(NC4CCCCC4)o3)cc2N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(cyclohexylamino)-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The InChIKey is AIKIXSXYDLKAEZ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25ClFN5O4S/c25-15-8-6-14(7-9-15)12-31-20-10-17(18(26)11-21(20)36(33,34)13-19(27)23(31)32)22-29-30-24(35-22)28-16-4-2-1-3-5-16/h6-11,16,19H,1-5,12-13,27H2,(H,28,30)/t19-/m0/s1.
What are the key properties of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(cyclohexylamino)-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(cyclohexylamino)-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 534.01 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(cyclohexylamino)-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 171774076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).