(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(4-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-3-amine

C24H27ClFN5O3S — CID 175595723

IUPAC(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(4-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-3-amine
SMILESCC1(c2nnc(-c3cc4c(cc3F)S(=O)(=O)C[C@H](N)CN4Cc3ccc(Cl)cc3)o2)CCNCC1
InChIInChI=1S/C24H27ClFN5O3S/c1-24(6-8-28-9-7-24)23-30-29-22(34-23)18-10-20-21(11-19(18)26)35(32,33)14-17(27)13-31(20)12-15-2-4-16(25)5-3-15/h2-5,10-11,17,28H,6-9,12-14,27H2,1H3/t17-/m1/s1
InChIKeyHZBUFULWGXGCJN-QGZVFWFLSA-N
MW520.03 g/mol
LogP3.29
Rot. Bonds4

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

(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(4-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-3-amine (PubChem CID 175595723) has the molecular formula C24H27ClFN5O3S and a molecular weight of 520.03 g/mol. Its IUPAC name is (3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(4-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-3-amine.

Molecular Properties

Compound Name(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(4-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-3-amine
PubChem CID175595723
Molecular FormulaC24H27ClFN5O3S
Molecular Weight520.03 g/mol
Exact Mass519.15
IUPAC Name(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(4-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-3-amine
SMILESCC1(c2nnc(-c3cc4c(cc3F)S(=O)(=O)C[C@H](N)CN4Cc3ccc(Cl)cc3)o2)CCNCC1
InChIInChI=1S/C24H27ClFN5O3S/c1-24(6-8-28-9-7-24)23-30-29-22(34-23)18-10-20-21(11-19(18)26)35(32,33)14-17(27)13-31(20)12-15-2-4-16(25)5-3-15/h2-5,10-11,17,28H,6-9,12-14,27H2,1H3/t17-/m1/s1
InChIKeyHZBUFULWGXGCJN-QGZVFWFLSA-N
XLogP3.29
TPSA114.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.03
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(4-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-3-amine?
The IUPAC name of (3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(4-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-3-amine (CID 175595723) is (3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(4-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-3-amine.
What is the SMILES notation for (3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(4-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-3-amine?
The canonical SMILES for (3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(4-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-3-amine is CC1(c2nnc(-c3cc4c(cc3F)S(=O)(=O)C[C@H](N)CN4Cc3ccc(Cl)cc3)o2)CCNCC1.
What is the InChIKey of (3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(4-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-3-amine?
The InChIKey is HZBUFULWGXGCJN-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H27ClFN5O3S/c1-24(6-8-28-9-7-24)23-30-29-22(34-23)18-10-20-21(11-19(18)26)35(32,33)14-17(27)13-31(20)12-15-2-4-16(25)5-3-15/h2-5,10-11,17,28H,6-9,12-14,27H2,1H3/t17-/m1/s1.
What are the key properties of (3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(4-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-3-amine?
(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(4-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-3-amine has a molecular weight of 520.03 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(4-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-3-amine is sourced from PubChem (CID 175595723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).