N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-phenyloxane-4-carboxamide

C22H23NO3S — CID 121179455

IUPACN-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-phenyloxane-4-carboxamide
SMILESO=C(NCC(O)c1csc2ccccc12)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C22H23NO3S/c24-19(18-15-27-20-9-5-4-8-17(18)20)14-23-21(25)22(10-12-26-13-11-22)16-6-2-1-3-7-16/h1-9,15,19,24H,10-14H2,(H,23,25)
InChIKeyIPSBLODAYIETFS-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.80
Rot. Bonds5

About N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-phenyloxane-4-carboxamide

N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-phenyloxane-4-carboxamide (PubChem CID 121179455) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-phenyloxane-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-phenyloxane-4-carboxamide
PubChem CID121179455
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC NameN-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-phenyloxane-4-carboxamide
SMILESO=C(NCC(O)c1csc2ccccc12)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C22H23NO3S/c24-19(18-15-27-20-9-5-4-8-17(18)20)14-23-21(25)22(10-12-26-13-11-22)16-6-2-1-3-7-16/h1-9,15,19,24H,10-14H2,(H,23,25)
InChIKeyIPSBLODAYIETFS-UHFFFAOYSA-N
XLogP3.80
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]benzamide
CID 100724295
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-methylpropanamide
CID 121179337
N-[2-(methylamino)propyl]-4-phenyloxane-4-carboxamide;hydrochloride
CID 120832802
N-[(3R)-3-hydroxy-3-phenylpropyl]-4-phenyloxane-4-carboxamide
CID 96568311
1-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-[(4-chlorophenyl)methyl]urea
CID 100727077
N-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-phenylcyclopropane-1-carboxamide
CID 111565737
N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]-1-phenylcyclopropane-1-carboxamide
CID 96530875
N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 100725505
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 121179498
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2,6-difluorobenzamide
CID 100724458
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-phenoxybenzamide
CID 121179463
N-[2-cyclopropyl-2-[(4-phenyloxane-4-carbonyl)amino]ethyl]-4-phenyloxane-4-carboxamide
CID 60615517

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-phenyloxane-4-carboxamide?
The IUPAC name of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-phenyloxane-4-carboxamide (CID 121179455) is N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-phenyloxane-4-carboxamide.
What is the SMILES notation for N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-phenyloxane-4-carboxamide?
The canonical SMILES for N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-phenyloxane-4-carboxamide is O=C(NCC(O)c1csc2ccccc12)C1(c2ccccc2)CCOCC1.
What is the InChIKey of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-phenyloxane-4-carboxamide?
The InChIKey is IPSBLODAYIETFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S/c24-19(18-15-27-20-9-5-4-8-17(18)20)14-23-21(25)22(10-12-26-13-11-22)16-6-2-1-3-7-16/h1-9,15,19,24H,10-14H2,(H,23,25).
What are the key properties of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-phenyloxane-4-carboxamide?
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-phenyloxane-4-carboxamide has a molecular weight of 381.50 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-phenyloxane-4-carboxamide is sourced from PubChem (CID 121179455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).