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

C25H25ClF2N4O5S — CID 171573529

IUPAC(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(4,4-difluoro-1-methoxycyclohexyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESCOC1(c2nnc(-c3ccc4c(c3)N(Cc3ccc(Cl)cc3)C(=O)[C@@H](N)CS4(=O)=O)o2)CCC(F)(F)CC1
InChIInChI=1S/C25H25ClF2N4O5S/c1-36-24(8-10-25(27,28)11-9-24)23-31-30-21(37-23)16-4-7-20-19(12-16)32(13-15-2-5-17(26)6-3-15)22(33)18(29)14-38(20,34)35/h2-7,12,18H,8-11,13-14,29H2,1H3/t18-/m0/s1
InChIKeyZNIUBDIBUHVUOS-SFHVURJKSA-N
MW567.01 g/mol
LogP4.09
Rot. Bonds5

About (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(4,4-difluoro-1-methoxycyclohexyl)-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-(4,4-difluoro-1-methoxycyclohexyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 171573529) has the molecular formula C25H25ClF2N4O5S and a molecular weight of 567.01 g/mol. Its IUPAC name is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(4,4-difluoro-1-methoxycyclohexyl)-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-(4,4-difluoro-1-methoxycyclohexyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
PubChem CID171573529
Molecular FormulaC25H25ClF2N4O5S
Molecular Weight567.01 g/mol
Exact Mass566.12
IUPAC Name(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(4,4-difluoro-1-methoxycyclohexyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESCOC1(c2nnc(-c3ccc4c(c3)N(Cc3ccc(Cl)cc3)C(=O)[C@@H](N)CS4(=O)=O)o2)CCC(F)(F)CC1
InChIInChI=1S/C25H25ClF2N4O5S/c1-36-24(8-10-25(27,28)11-9-24)23-31-30-21(37-23)16-4-7-20-19(12-16)32(13-15-2-5-17(26)6-3-15)22(33)18(29)14-38(20,34)35/h2-7,12,18H,8-11,13-14,29H2,1H3/t18-/m0/s1
InChIKeyZNIUBDIBUHVUOS-SFHVURJKSA-N
XLogP4.09
TPSA128.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.01
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(4,4-difluoro-1-methoxycyclohexyl)-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-(4,4-difluoro-1-methoxycyclohexyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (CID 171573529) is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(4,4-difluoro-1-methoxycyclohexyl)-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-(4,4-difluoro-1-methoxycyclohexyl)-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-(4,4-difluoro-1-methoxycyclohexyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is COC1(c2nnc(-c3ccc4c(c3)N(Cc3ccc(Cl)cc3)C(=O)[C@@H](N)CS4(=O)=O)o2)CCC(F)(F)CC1.
What is the InChIKey of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(4,4-difluoro-1-methoxycyclohexyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The InChIKey is ZNIUBDIBUHVUOS-SFHVURJKSA-N. The full InChI is InChI=1S/C25H25ClF2N4O5S/c1-36-24(8-10-25(27,28)11-9-24)23-31-30-21(37-23)16-4-7-20-19(12-16)32(13-15-2-5-17(26)6-3-15)22(33)18(29)14-38(20,34)35/h2-7,12,18H,8-11,13-14,29H2,1H3/t18-/m0/s1.
What are the key properties of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(4,4-difluoro-1-methoxycyclohexyl)-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-(4,4-difluoro-1-methoxycyclohexyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 567.01 g/mol, XLogP of 4.09, 5 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-(4,4-difluoro-1-methoxycyclohexyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 171573529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).