3-[3-[(4,4-dimethyl-1,1-dioxo-3H-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide

C34H42N6O5S — CID 146220448

IUPAC3-[3-[(4,4-dimethyl-1,1-dioxo-3H-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide
SMILESCCCn1cc(COC(c2ccc(C)c(CN3CC(C)(C)Oc4ccccc4S3(=O)=O)c2)C(C)(C)C(=O)Nc2cccnc2)nn1
InChIInChI=1S/C34H42N6O5S/c1-7-17-39-21-28(37-38-39)22-44-31(34(5,6)32(41)36-27-11-10-16-35-19-27)25-15-14-24(2)26(18-25)20-40-23-33(3,4)45-29-12-8-9-13-30(29)46(40,42)43/h8-16,18-19,21,31H,7,17,20,22-23H2,1-6H3,(H,36,41)
InChIKeyGQPGWLCWTKKUDA-UHFFFAOYSA-N
MW646.81 g/mol
LogP5.68
Rot. Bonds11

About 3-[3-[(4,4-dimethyl-1,1-dioxo-3H-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide

3-[3-[(4,4-dimethyl-1,1-dioxo-3H-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide (PubChem CID 146220448) has the molecular formula C34H42N6O5S and a molecular weight of 646.81 g/mol. Its IUPAC name is 3-[3-[(4,4-dimethyl-1,1-dioxo-3H-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide.

Molecular Properties

Compound Name3-[3-[(4,4-dimethyl-1,1-dioxo-3H-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide
PubChem CID146220448
Molecular FormulaC34H42N6O5S
Molecular Weight646.81 g/mol
Exact Mass646.29
IUPAC Name3-[3-[(4,4-dimethyl-1,1-dioxo-3H-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide
SMILESCCCn1cc(COC(c2ccc(C)c(CN3CC(C)(C)Oc4ccccc4S3(=O)=O)c2)C(C)(C)C(=O)Nc2cccnc2)nn1
InChIInChI=1S/C34H42N6O5S/c1-7-17-39-21-28(37-38-39)22-44-31(34(5,6)32(41)36-27-11-10-16-35-19-27)25-15-14-24(2)26(18-25)20-40-23-33(3,4)45-29-12-8-9-13-30(29)46(40,42)43/h8-16,18-19,21,31H,7,17,20,22-23H2,1-6H3,(H,36,41)
InChIKeyGQPGWLCWTKKUDA-UHFFFAOYSA-N
XLogP5.68
TPSA128.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.81
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[3-[(4,4-dimethyl-1,1-dioxo-3H-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide 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 3-[3-[(4,4-dimethyl-1,1-dioxo-3H-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide?
The IUPAC name of 3-[3-[(4,4-dimethyl-1,1-dioxo-3H-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide (CID 146220448) is 3-[3-[(4,4-dimethyl-1,1-dioxo-3H-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide.
What is the SMILES notation for 3-[3-[(4,4-dimethyl-1,1-dioxo-3H-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide?
The canonical SMILES for 3-[3-[(4,4-dimethyl-1,1-dioxo-3H-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide is CCCn1cc(COC(c2ccc(C)c(CN3CC(C)(C)Oc4ccccc4S3(=O)=O)c2)C(C)(C)C(=O)Nc2cccnc2)nn1.
What is the InChIKey of 3-[3-[(4,4-dimethyl-1,1-dioxo-3H-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide?
The InChIKey is GQPGWLCWTKKUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O5S/c1-7-17-39-21-28(37-38-39)22-44-31(34(5,6)32(41)36-27-11-10-16-35-19-27)25-15-14-24(2)26(18-25)20-40-23-33(3,4)45-29-12-8-9-13-30(29)46(40,42)43/h8-16,18-19,21,31H,7,17,20,22-23H2,1-6H3,(H,36,41).
What are the key properties of 3-[3-[(4,4-dimethyl-1,1-dioxo-3H-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide?
3-[3-[(4,4-dimethyl-1,1-dioxo-3H-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide has a molecular weight of 646.81 g/mol, XLogP of 5.68, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4,4-dimethyl-1,1-dioxo-3H-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide is sourced from PubChem (CID 146220448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).