N-phenyl-2-[4-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenoxy]acetamide

C29H24N2O2S — CID 2728667

IUPACN-phenyl-2-[4-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenoxy]acetamide
SMILESO=C(COc1ccc(C2=Nc3ccccc3SC(c3ccccc3)C2)cc1)Nc1ccccc1
InChIInChI=1S/C29H24N2O2S/c32-29(30-23-11-5-2-6-12-23)20-33-24-17-15-21(16-18-24)26-19-28(22-9-3-1-4-10-22)34-27-14-8-7-13-25(27)31-26/h1-18,28H,19-20H2,(H,30,32)
InChIKeyLXEYDYMXLAWGRW-UHFFFAOYSA-N
MW464.59 g/mol
LogP7.06
Rot. Bonds6

About N-phenyl-2-[4-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenoxy]acetamide

N-phenyl-2-[4-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenoxy]acetamide (PubChem CID 2728667) has the molecular formula C29H24N2O2S and a molecular weight of 464.59 g/mol. Its IUPAC name is N-phenyl-2-[4-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-phenyl-2-[4-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenoxy]acetamide
PubChem CID2728667
Molecular FormulaC29H24N2O2S
Molecular Weight464.59 g/mol
Exact Mass464.16
IUPAC NameN-phenyl-2-[4-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenoxy]acetamide
SMILESO=C(COc1ccc(C2=Nc3ccccc3SC(c3ccccc3)C2)cc1)Nc1ccccc1
InChIInChI=1S/C29H24N2O2S/c32-29(30-23-11-5-2-6-12-23)20-33-24-17-15-21(16-18-24)26-19-28(22-9-3-1-4-10-22)34-27-14-8-7-13-25(27)31-26/h1-18,28H,19-20H2,(H,30,32)
InChIKeyLXEYDYMXLAWGRW-UHFFFAOYSA-N
XLogP7.06
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-amino-1,3-thiazol-4-yl)phenoxy]-N-phenylacetamide
CID 28856207
N-(4-anilinophenyl)-2-(4-phenylphenoxy)acetamide
CID 4511463
N-(4-bromophenyl)-2-[4-[3-phenyl-2-(pyridine-4-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetamide
CID 167713631
2-(4-chlorophenyl)-4-[4-[2-[4-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine
CID 11721804
4-(2-anilino-2-oxoethoxy)-N-phenylbenzamide
CID 10545541
4-[2-(3-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 141453123
N-(4-ethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878126
2-(4-tert-butylphenoxy)-N-phenylacetamide
CID 963342
(2R)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 1185816
N-phenyl-2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]acetamide
CID 91889129
N-[3-(2-anilino-2-oxoethoxy)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 55901197
N-[3-(2-anilino-2-oxoethoxy)phenyl]-2-(4-bromophenoxy)acetamide
CID 55901957

Frequently Asked Questions

What is the IUPAC name of N-phenyl-2-[4-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenoxy]acetamide?
The IUPAC name of N-phenyl-2-[4-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenoxy]acetamide (CID 2728667) is N-phenyl-2-[4-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenoxy]acetamide.
What is the SMILES notation for N-phenyl-2-[4-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenoxy]acetamide?
The canonical SMILES for N-phenyl-2-[4-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenoxy]acetamide is O=C(COc1ccc(C2=Nc3ccccc3SC(c3ccccc3)C2)cc1)Nc1ccccc1.
What is the InChIKey of N-phenyl-2-[4-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenoxy]acetamide?
The InChIKey is LXEYDYMXLAWGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O2S/c32-29(30-23-11-5-2-6-12-23)20-33-24-17-15-21(16-18-24)26-19-28(22-9-3-1-4-10-22)34-27-14-8-7-13-25(27)31-26/h1-18,28H,19-20H2,(H,30,32).
What are the key properties of N-phenyl-2-[4-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenoxy]acetamide?
N-phenyl-2-[4-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenoxy]acetamide has a molecular weight of 464.59 g/mol, XLogP of 7.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-2-[4-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenoxy]acetamide is sourced from PubChem (CID 2728667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).