N-[4-(diethylamino)-2-methylphenyl]-2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)acetamide

C24H31N3O4S — CID 5308102

IUPACN-[4-(diethylamino)-2-methylphenyl]-2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)acetamide
SMILESCCN(CC)c1ccc(NC(=O)CN2C(=O)CC(C)(C)S(=O)(=O)c3ccccc32)c(C)c1
InChIInChI=1S/C24H31N3O4S/c1-6-26(7-2)18-12-13-19(17(3)14-18)25-22(28)16-27-20-10-8-9-11-21(20)32(30,31)24(4,5)15-23(27)29/h8-14H,6-7,15-16H2,1-5H3,(H,25,28)
InChIKeyVMVPNVKKRGOMJC-UHFFFAOYSA-N
MW457.60 g/mol
LogP3.77
Rot. Bonds6

About N-[4-(diethylamino)-2-methylphenyl]-2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)acetamide

N-[4-(diethylamino)-2-methylphenyl]-2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)acetamide (PubChem CID 5308102) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is N-[4-(diethylamino)-2-methylphenyl]-2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-[4-(diethylamino)-2-methylphenyl]-2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)acetamide
PubChem CID5308102
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC NameN-[4-(diethylamino)-2-methylphenyl]-2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)acetamide
SMILESCCN(CC)c1ccc(NC(=O)CN2C(=O)CC(C)(C)S(=O)(=O)c3ccccc32)c(C)c1
InChIInChI=1S/C24H31N3O4S/c1-6-26(7-2)18-12-13-19(17(3)14-18)25-22(28)16-27-20-10-8-9-11-21(20)32(30,31)24(4,5)15-23(27)29/h8-14H,6-7,15-16H2,1-5H3,(H,25,28)
InChIKeyVMVPNVKKRGOMJC-UHFFFAOYSA-N
XLogP3.77
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)acetamide?
The IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)acetamide (CID 5308102) is N-[4-(diethylamino)-2-methylphenyl]-2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)acetamide.
What is the SMILES notation for N-[4-(diethylamino)-2-methylphenyl]-2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)acetamide?
The canonical SMILES for N-[4-(diethylamino)-2-methylphenyl]-2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)acetamide is CCN(CC)c1ccc(NC(=O)CN2C(=O)CC(C)(C)S(=O)(=O)c3ccccc32)c(C)c1.
What is the InChIKey of N-[4-(diethylamino)-2-methylphenyl]-2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)acetamide?
The InChIKey is VMVPNVKKRGOMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-6-26(7-2)18-12-13-19(17(3)14-18)25-22(28)16-27-20-10-8-9-11-21(20)32(30,31)24(4,5)15-23(27)29/h8-14H,6-7,15-16H2,1-5H3,(H,25,28).
What are the key properties of N-[4-(diethylamino)-2-methylphenyl]-2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)acetamide?
N-[4-(diethylamino)-2-methylphenyl]-2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)acetamide has a molecular weight of 457.60 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)-2-methylphenyl]-2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)acetamide is sourced from PubChem (CID 5308102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).