N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

C26H24N2O5S — CID 27443231

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
SMILESCOc1ccc([C@@H]2CC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3S2)cc1
InChIInChI=1S/C26H24N2O5S/c1-31-19-9-6-17(7-10-19)24-15-26(30)28(20-4-2-3-5-23(20)34-24)16-25(29)27-18-8-11-21-22(14-18)33-13-12-32-21/h2-11,14,24H,12-13,15-16H2,1H3,(H,27,29)/t24-/m0/s1
InChIKeyKMDYMIHBWKWPAL-DEOSSOPVSA-N
MW476.55 g/mol
LogP4.68
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (PubChem CID 27443231) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
PubChem CID27443231
Molecular FormulaC26H24N2O5S
Molecular Weight476.55 g/mol
Exact Mass476.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
SMILESCOc1ccc([C@@H]2CC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3S2)cc1
InChIInChI=1S/C26H24N2O5S/c1-31-19-9-6-17(7-10-19)24-15-26(30)28(20-4-2-3-5-23(20)34-24)16-25(29)27-18-8-11-21-22(14-18)33-13-12-32-21/h2-11,14,24H,12-13,15-16H2,1H3,(H,27,29)/t24-/m0/s1
InChIKeyKMDYMIHBWKWPAL-DEOSSOPVSA-N
XLogP4.68
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide with MolForge

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878131
N-(4-ethylphenyl)-2-[(2R)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 28874910
N-(4-ethylphenyl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 28874909
2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 40775347
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
N-(3,4-dimethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878129
N-(4-ethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878126
N-(4-bromophenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 20878210
N-(3,4-dimethoxyphenyl)-2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 98142818
(2S)-2-(4-methoxyphenyl)-5-phenacyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 40504768
N-(3-acetamidophenyl)-2-[(2R)-2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 51568429
N-(4-ethoxyphenyl)-2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 27652826

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (CID 27443231) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is COc1ccc([C@@H]2CC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3S2)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The InChIKey is KMDYMIHBWKWPAL-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H24N2O5S/c1-31-19-9-6-17(7-10-19)24-15-26(30)28(20-4-2-3-5-23(20)34-24)16-25(29)27-18-8-11-21-22(14-18)33-13-12-32-21/h2-11,14,24H,12-13,15-16H2,1H3,(H,27,29)/t24-/m0/s1.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide has a molecular weight of 476.55 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is sourced from PubChem (CID 27443231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).