N,N-diethyl-2-(8-methoxy-2,3,5,6-tetrahydro-1,4-benzothiazocin-4-yl)-2-oxoacetamide

C17H24N2O3S — CID 143416841

IUPACN,N-diethyl-2-(8-methoxy-2,3,5,6-tetrahydro-1,4-benzothiazocin-4-yl)-2-oxoacetamide
SMILESCCN(CC)C(=O)C(=O)N1CCSc2ccc(OC)cc2CC1
InChIInChI=1S/C17H24N2O3S/c1-4-18(5-2)16(20)17(21)19-9-8-13-12-14(22-3)6-7-15(13)23-11-10-19/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyNWWBUPXKEVUCCN-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.04
Rot. Bonds3

About N,N-diethyl-2-(8-methoxy-2,3,5,6-tetrahydro-1,4-benzothiazocin-4-yl)-2-oxoacetamide

N,N-diethyl-2-(8-methoxy-2,3,5,6-tetrahydro-1,4-benzothiazocin-4-yl)-2-oxoacetamide (PubChem CID 143416841) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is N,N-diethyl-2-(8-methoxy-2,3,5,6-tetrahydro-1,4-benzothiazocin-4-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN,N-diethyl-2-(8-methoxy-2,3,5,6-tetrahydro-1,4-benzothiazocin-4-yl)-2-oxoacetamide
PubChem CID143416841
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC NameN,N-diethyl-2-(8-methoxy-2,3,5,6-tetrahydro-1,4-benzothiazocin-4-yl)-2-oxoacetamide
SMILESCCN(CC)C(=O)C(=O)N1CCSc2ccc(OC)cc2CC1
InChIInChI=1S/C17H24N2O3S/c1-4-18(5-2)16(20)17(21)19-9-8-13-12-14(22-3)6-7-15(13)23-11-10-19/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyNWWBUPXKEVUCCN-UHFFFAOYSA-N
XLogP2.04
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-N-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carbothioamide
CID 143416809
2-methoxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone
CID 170236492
N,N-diethyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide
CID 2197299
3,3-dihydroxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
CID 170236670
[2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl] acetate
CID 24762406
methyl 2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)acetate
CID 24763625
tritiomethyl 2-oxo-2-[7-(tritiomethoxy)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]acetate
CID 25144728
8-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid
CID 68639724
(4-benzylpiperazin-1-yl)-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone
CID 59371206
2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanol
CID 147421486
7-methoxy-4-(114C)methyl-3,5-dihydro-2H-1,4-benzothiazepine
CID 25144429
[2-hydroxy-4-(methylideneamino)phenyl]-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone
CID 90143421

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(8-methoxy-2,3,5,6-tetrahydro-1,4-benzothiazocin-4-yl)-2-oxoacetamide?
The IUPAC name of N,N-diethyl-2-(8-methoxy-2,3,5,6-tetrahydro-1,4-benzothiazocin-4-yl)-2-oxoacetamide (CID 143416841) is N,N-diethyl-2-(8-methoxy-2,3,5,6-tetrahydro-1,4-benzothiazocin-4-yl)-2-oxoacetamide.
What is the SMILES notation for N,N-diethyl-2-(8-methoxy-2,3,5,6-tetrahydro-1,4-benzothiazocin-4-yl)-2-oxoacetamide?
The canonical SMILES for N,N-diethyl-2-(8-methoxy-2,3,5,6-tetrahydro-1,4-benzothiazocin-4-yl)-2-oxoacetamide is CCN(CC)C(=O)C(=O)N1CCSc2ccc(OC)cc2CC1.
What is the InChIKey of N,N-diethyl-2-(8-methoxy-2,3,5,6-tetrahydro-1,4-benzothiazocin-4-yl)-2-oxoacetamide?
The InChIKey is NWWBUPXKEVUCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-4-18(5-2)16(20)17(21)19-9-8-13-12-14(22-3)6-7-15(13)23-11-10-19/h6-7,12H,4-5,8-11H2,1-3H3.
What are the key properties of N,N-diethyl-2-(8-methoxy-2,3,5,6-tetrahydro-1,4-benzothiazocin-4-yl)-2-oxoacetamide?
N,N-diethyl-2-(8-methoxy-2,3,5,6-tetrahydro-1,4-benzothiazocin-4-yl)-2-oxoacetamide has a molecular weight of 336.46 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(8-methoxy-2,3,5,6-tetrahydro-1,4-benzothiazocin-4-yl)-2-oxoacetamide is sourced from PubChem (CID 143416841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).