2-[2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C22H21N3O4S — CID 16798367

IUPAC2-[2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCOc1ccc(C2CC(=O)N(CC(=O)Nc3cc(C)on3)c3ccccc3S2)cc1
InChIInChI=1S/C22H21N3O4S/c1-14-11-20(24-29-14)23-21(26)13-25-17-5-3-4-6-18(17)30-19(12-22(25)27)15-7-9-16(28-2)10-8-15/h3-11,19H,12-13H2,1-2H3,(H,23,24,26)
InChIKeyZNUKSTVXPCMCGH-UHFFFAOYSA-N
MW423.49 g/mol
LogP4.20
Rot. Bonds5

About 2-[2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 16798367) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID16798367
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name2-[2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCOc1ccc(C2CC(=O)N(CC(=O)Nc3cc(C)on3)c3ccccc3S2)cc1
InChIInChI=1S/C22H21N3O4S/c1-14-11-20(24-29-14)23-21(26)13-25-17-5-3-4-6-18(17)30-19(12-22(25)27)15-7-9-16(28-2)10-8-15/h3-11,19H,12-13H2,1-2H3,(H,23,24,26)
InChIKeyZNUKSTVXPCMCGH-UHFFFAOYSA-N
XLogP4.20
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 16798367) is 2-[2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is COc1ccc(C2CC(=O)N(CC(=O)Nc3cc(C)on3)c3ccccc3S2)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is ZNUKSTVXPCMCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-14-11-20(24-29-14)23-21(26)13-25-17-5-3-4-6-18(17)30-19(12-22(25)27)15-7-9-16(28-2)10-8-15/h3-11,19H,12-13H2,1-2H3,(H,23,24,26).
What are the key properties of 2-[2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 423.49 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 16798367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).