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

C22H21ClFN5O4S — CID 171573488

IUPAC(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(cyclobutylamino)-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(NC4CCC4)o3)cc2N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C22H21ClFN5O4S/c23-13-6-4-12(5-7-13)10-29-18-8-15(20-27-28-22(33-20)26-14-2-1-3-14)16(24)9-19(18)34(31,32)11-17(25)21(29)30/h4-9,14,17H,1-3,10-11,25H2,(H,26,28)/t17-/m0/s1
InChIKeyAKZPXCQWYQJACI-KRWDZBQOSA-N
MW505.96 g/mol
LogP3.14
Rot. Bonds5

About (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(cyclobutylamino)-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-(cyclobutylamino)-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 171573488) has the molecular formula C22H21ClFN5O4S and a molecular weight of 505.96 g/mol. Its IUPAC name is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(cyclobutylamino)-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-(cyclobutylamino)-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
PubChem CID171573488
Molecular FormulaC22H21ClFN5O4S
Molecular Weight505.96 g/mol
Exact Mass505.10
IUPAC Name(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(cyclobutylamino)-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(NC4CCC4)o3)cc2N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C22H21ClFN5O4S/c23-13-6-4-12(5-7-13)10-29-18-8-15(20-27-28-22(33-20)26-14-2-1-3-14)16(24)9-19(18)34(31,32)11-17(25)21(29)30/h4-9,14,17H,1-3,10-11,25H2,(H,26,28)/t17-/m0/s1
InChIKeyAKZPXCQWYQJACI-KRWDZBQOSA-N
XLogP3.14
TPSA131.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.96
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(cyclobutylamino)-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-(cyclobutylamino)-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-(cyclobutylamino)-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (CID 171573488) is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(cyclobutylamino)-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-(cyclobutylamino)-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-(cyclobutylamino)-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(NC4CCC4)o3)cc2N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(cyclobutylamino)-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The InChIKey is AKZPXCQWYQJACI-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21ClFN5O4S/c23-13-6-4-12(5-7-13)10-29-18-8-15(20-27-28-22(33-20)26-14-2-1-3-14)16(24)9-19(18)34(31,32)11-17(25)21(29)30/h4-9,14,17H,1-3,10-11,25H2,(H,26,28)/t17-/m0/s1.
What are the key properties of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(cyclobutylamino)-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-(cyclobutylamino)-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 505.96 g/mol, XLogP of 3.14, 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-(cyclobutylamino)-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 171573488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).