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

C23H24ClF2N5O3S — CID 175595925

IUPAC(3R)-5-[(4-chlorophenyl)methyl]-7-[5-(4,4-difluoropiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-3-amine
SMILESN[C@@H]1CN(Cc2ccc(Cl)cc2)c2cc(-c3nnc(N4CCC(F)(F)CC4)o3)ccc2S(=O)(=O)C1
InChIInChI=1S/C23H24ClF2N5O3S/c24-17-4-1-15(2-5-17)12-31-13-18(27)14-35(32,33)20-6-3-16(11-19(20)31)21-28-29-22(34-21)30-9-7-23(25,26)8-10-30/h1-6,11,18H,7-10,12-14,27H2/t18-/m1/s1
InChIKeySMICJKONXQOIAE-GOSISDBHSA-N
MW523.99 g/mol
LogP3.75
Rot. Bonds4

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

(3R)-5-[(4-chlorophenyl)methyl]-7-[5-(4,4-difluoropiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-3-amine (PubChem CID 175595925) has the molecular formula C23H24ClF2N5O3S and a molecular weight of 523.99 g/mol. Its IUPAC name is (3R)-5-[(4-chlorophenyl)methyl]-7-[5-(4,4-difluoropiperidin-1-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]-7-[5-(4,4-difluoropiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-3-amine
PubChem CID175595925
Molecular FormulaC23H24ClF2N5O3S
Molecular Weight523.99 g/mol
Exact Mass523.13
IUPAC Name(3R)-5-[(4-chlorophenyl)methyl]-7-[5-(4,4-difluoropiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-3-amine
SMILESN[C@@H]1CN(Cc2ccc(Cl)cc2)c2cc(-c3nnc(N4CCC(F)(F)CC4)o3)ccc2S(=O)(=O)C1
InChIInChI=1S/C23H24ClF2N5O3S/c24-17-4-1-15(2-5-17)12-31-13-18(27)14-35(32,33)20-6-3-16(11-19(20)31)21-28-29-22(34-21)30-9-7-23(25,26)8-10-30/h1-6,11,18H,7-10,12-14,27H2/t18-/m1/s1
InChIKeySMICJKONXQOIAE-GOSISDBHSA-N
XLogP3.75
TPSA105.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.99
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-5-[(4-chlorophenyl)methyl]-7-[5-(4,4-difluoropiperidin-1-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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Related Compounds

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CID 164874037
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CID 164874370
US20240368150, Example 266
CID 164874531
US20240368150, Example 184
CID 164874580
US20240368150, Example 384
CID 169274362
US20240368150, Example 459
CID 171573488
US20240368150, Example 412
CID 171573493
US20240368150, Example 406
CID 171573506
US20240368150, Example 373
CID 171573521
US20240368150, Example 378
CID 171573529
US20240368150, Example 87
CID 171573560
US20240368150, Example 90
CID 171573595

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(4-chlorophenyl)methyl]-7-[5-(4,4-difluoropiperidin-1-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]-7-[5-(4,4-difluoropiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-3-amine (CID 175595925) is (3R)-5-[(4-chlorophenyl)methyl]-7-[5-(4,4-difluoropiperidin-1-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]-7-[5-(4,4-difluoropiperidin-1-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]-7-[5-(4,4-difluoropiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-3-amine is N[C@@H]1CN(Cc2ccc(Cl)cc2)c2cc(-c3nnc(N4CCC(F)(F)CC4)o3)ccc2S(=O)(=O)C1.
What is the InChIKey of (3R)-5-[(4-chlorophenyl)methyl]-7-[5-(4,4-difluoropiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-3-amine?
The InChIKey is SMICJKONXQOIAE-GOSISDBHSA-N. The full InChI is InChI=1S/C23H24ClF2N5O3S/c24-17-4-1-15(2-5-17)12-31-13-18(27)14-35(32,33)20-6-3-16(11-19(20)31)21-28-29-22(34-21)30-9-7-23(25,26)8-10-30/h1-6,11,18H,7-10,12-14,27H2/t18-/m1/s1.
What are the key properties of (3R)-5-[(4-chlorophenyl)methyl]-7-[5-(4,4-difluoropiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-3-amine?
(3R)-5-[(4-chlorophenyl)methyl]-7-[5-(4,4-difluoropiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-3-amine has a molecular weight of 523.99 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(4-chlorophenyl)methyl]-7-[5-(4,4-difluoropiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-3-amine is sourced from PubChem (CID 175595925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).