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

C24H25ClFN5O4S — CID 169274362

IUPAC(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(3-fluoro-1-methylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESCN1CCCC(F)(c2nnc(-c3ccc4c(c3)N(Cc3ccc(Cl)cc3)C(=O)[C@@H](N)CS4(=O)=O)o2)C1
InChIInChI=1S/C24H25ClFN5O4S/c1-30-10-2-9-24(26,14-30)23-29-28-21(35-23)16-5-8-20-19(11-16)31(12-15-3-6-17(25)7-4-15)22(32)18(27)13-36(20,33)34/h3-8,11,18H,2,9-10,12-14,27H2,1H3/t18-,24?/m0/s1
InChIKeyVEYIGDMPZHGJSJ-VEXWJQHLSA-N
MW534.01 g/mol
LogP2.93
Rot. Bonds4

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

(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(3-fluoro-1-methylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 169274362) 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-(3-fluoro-1-methylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(3-fluoro-1-methylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
PubChem CID169274362
Molecular FormulaC24H25ClFN5O4S
Molecular Weight534.01 g/mol
Exact Mass533.13
IUPAC Name(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(3-fluoro-1-methylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESCN1CCCC(F)(c2nnc(-c3ccc4c(c3)N(Cc3ccc(Cl)cc3)C(=O)[C@@H](N)CS4(=O)=O)o2)C1
InChIInChI=1S/C24H25ClFN5O4S/c1-30-10-2-9-24(26,14-30)23-29-28-21(35-23)16-5-8-20-19(11-16)31(12-15-3-6-17(25)7-4-15)22(32)18(27)13-36(20,33)34/h3-8,11,18H,2,9-10,12-14,27H2,1H3/t18-,24?/m0/s1
InChIKeyVEYIGDMPZHGJSJ-VEXWJQHLSA-N
XLogP2.93
TPSA122.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.01
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

US20240368150, Example 63
CID 164874037
US20240368150, Example 391
CID 164874370
US20240368150, Example 266
CID 164874531
US20240368150, Example 184
CID 164874580
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
US20240368150, Example 409
CID 171573599

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(3-fluoro-1-methylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(3-fluoro-1-methylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (CID 169274362) is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(3-fluoro-1-methylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-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-(3-fluoro-1-methylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The canonical SMILES for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(3-fluoro-1-methylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is CN1CCCC(F)(c2nnc(-c3ccc4c(c3)N(Cc3ccc(Cl)cc3)C(=O)[C@@H](N)CS4(=O)=O)o2)C1.
What is the InChIKey of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(3-fluoro-1-methylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The InChIKey is VEYIGDMPZHGJSJ-VEXWJQHLSA-N. The full InChI is InChI=1S/C24H25ClFN5O4S/c1-30-10-2-9-24(26,14-30)23-29-28-21(35-23)16-5-8-20-19(11-16)31(12-15-3-6-17(25)7-4-15)22(32)18(27)13-36(20,33)34/h3-8,11,18H,2,9-10,12-14,27H2,1H3/t18-,24?/m0/s1.
What are the key properties of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(3-fluoro-1-methylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(3-fluoro-1-methylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 534.01 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 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-(3-fluoro-1-methylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 169274362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).