7-[5-(2-amino-1,1,1-trifluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one

C21H18ClF3N4O2S — CID 164874164

IUPAC7-[5-(2-amino-1,1,1-trifluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCC(N)(c1nnc(-c2ccc3c(c2)N(Cc2ccc(Cl)cc2)C(=O)CCS3)o1)C(F)(F)F
InChIInChI=1S/C21H18ClF3N4O2S/c1-20(26,21(23,24)25)19-28-27-18(31-19)13-4-7-16-15(10-13)29(17(30)8-9-32-16)11-12-2-5-14(22)6-3-12/h2-7,10H,8-9,11,26H2,1H3
InChIKeyAWKNGLGLVLGEJV-UHFFFAOYSA-N
MW482.92 g/mol
LogP5.16
Rot. Bonds4

About 7-[5-(2-amino-1,1,1-trifluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one

7-[5-(2-amino-1,1,1-trifluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 164874164) has the molecular formula C21H18ClF3N4O2S and a molecular weight of 482.92 g/mol. Its IUPAC name is 7-[5-(2-amino-1,1,1-trifluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name7-[5-(2-amino-1,1,1-trifluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID164874164
Molecular FormulaC21H18ClF3N4O2S
Molecular Weight482.92 g/mol
Exact Mass482.08
IUPAC Name7-[5-(2-amino-1,1,1-trifluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCC(N)(c1nnc(-c2ccc3c(c2)N(Cc2ccc(Cl)cc2)C(=O)CCS3)o1)C(F)(F)F
InChIInChI=1S/C21H18ClF3N4O2S/c1-20(26,21(23,24)25)19-28-27-18(31-19)13-4-7-16-15(10-13)29(17(30)8-9-32-16)11-12-2-5-14(22)6-3-12/h2-7,10H,8-9,11,26H2,1H3
InChIKeyAWKNGLGLVLGEJV-UHFFFAOYSA-N
XLogP5.16
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.92
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[5-(2-amino-1,1,1-trifluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1,5-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 7-[5-(2-amino-1,1,1-trifluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 7-[5-(2-amino-1,1,1-trifluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one (CID 164874164) is 7-[5-(2-amino-1,1,1-trifluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 7-[5-(2-amino-1,1,1-trifluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 7-[5-(2-amino-1,1,1-trifluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one is CC(N)(c1nnc(-c2ccc3c(c2)N(Cc2ccc(Cl)cc2)C(=O)CCS3)o1)C(F)(F)F.
What is the InChIKey of 7-[5-(2-amino-1,1,1-trifluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is AWKNGLGLVLGEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O2S/c1-20(26,21(23,24)25)19-28-27-18(31-19)13-4-7-16-15(10-13)29(17(30)8-9-32-16)11-12-2-5-14(22)6-3-12/h2-7,10H,8-9,11,26H2,1H3.
What are the key properties of 7-[5-(2-amino-1,1,1-trifluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
7-[5-(2-amino-1,1,1-trifluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 482.92 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(2-amino-1,1,1-trifluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 164874164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).