4-[2-amino-5-(1,1-dioxothian-4-yl)-3-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide

C25H27N3O4S — CID 118045853

IUPAC4-[2-amino-5-(1,1-dioxothian-4-yl)-3-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
SMILESNc1ncc(C2CCS(=O)(=O)CC2)cc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)cc1
InChIInChI=1S/C25H27N3O4S/c26-24-22(14-21(15-27-24)17-10-12-33(31,32)13-11-17)18-6-8-20(9-7-18)25(30)28-23(16-29)19-4-2-1-3-5-19/h1-9,14-15,17,23,29H,10-13,16H2,(H2,26,27)(H,28,30)/t23-/m1/s1
InChIKeyPDYMIYITUKQHFT-HSZRJFAPSA-N
MW465.58 g/mol
LogP3.09
Rot. Bonds6

About 4-[2-amino-5-(1,1-dioxothian-4-yl)-3-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide

4-[2-amino-5-(1,1-dioxothian-4-yl)-3-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide (PubChem CID 118045853) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is 4-[2-amino-5-(1,1-dioxothian-4-yl)-3-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide.

Molecular Properties

Compound Name4-[2-amino-5-(1,1-dioxothian-4-yl)-3-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
PubChem CID118045853
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Name4-[2-amino-5-(1,1-dioxothian-4-yl)-3-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
SMILESNc1ncc(C2CCS(=O)(=O)CC2)cc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)cc1
InChIInChI=1S/C25H27N3O4S/c26-24-22(14-21(15-27-24)17-10-12-33(31,32)13-11-17)18-6-8-20(9-7-18)25(30)28-23(16-29)19-4-2-1-3-5-19/h1-9,14-15,17,23,29H,10-13,16H2,(H2,26,27)(H,28,30)/t23-/m1/s1
InChIKeyPDYMIYITUKQHFT-HSZRJFAPSA-N
XLogP3.09
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[2-amino-5-(1,1-dioxothian-4-yl)-3-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide with MolForge

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Related Compounds

4-[2-amino-5-(1,1-dioxothian-4-yl)-3-pyridinyl]-N-benzyl-2-fluorobenzamide
CID 118045524
4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 123783299
methyl 3-[6-amino-5-[3-fluoro-4-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]-3-pyridinyl]pyrrolidine-1-carboxylate
CID 123447317
4-[3-amino-6-[(3R)-oxolan-3-yl]pyrazin-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045784
N-(2-hydroxy-1-phenylethyl)benzamide
CID 14150746
4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-N-(cyclopropylmethyl)benzamide
CID 118046239
4-N-(2-hydroxy-1-phenylethyl)benzene-1,4-dicarboxamide
CID 63182176
4-[2-amino-5-[(4S)-2-hydroxy-1-methylpiperidin-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 134504053
4-[2-amino-5-(1-methyl-2-oxopiperidin-4-yl)-3-pyridinyl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 123548597
N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluorobenzamide
CID 134220716
N-(2-hydroxy-1-phenylethyl)benzamide;hydrochloride
CID 175746997
1-N,3-N,5-N-tris(2-hydroxy-1-phenylethyl)benzene-1,3,5-tricarboxamide
CID 139248401

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(1,1-dioxothian-4-yl)-3-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The IUPAC name of 4-[2-amino-5-(1,1-dioxothian-4-yl)-3-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide (CID 118045853) is 4-[2-amino-5-(1,1-dioxothian-4-yl)-3-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide.
What is the SMILES notation for 4-[2-amino-5-(1,1-dioxothian-4-yl)-3-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The canonical SMILES for 4-[2-amino-5-(1,1-dioxothian-4-yl)-3-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide is Nc1ncc(C2CCS(=O)(=O)CC2)cc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)cc1.
What is the InChIKey of 4-[2-amino-5-(1,1-dioxothian-4-yl)-3-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The InChIKey is PDYMIYITUKQHFT-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H27N3O4S/c26-24-22(14-21(15-27-24)17-10-12-33(31,32)13-11-17)18-6-8-20(9-7-18)25(30)28-23(16-29)19-4-2-1-3-5-19/h1-9,14-15,17,23,29H,10-13,16H2,(H2,26,27)(H,28,30)/t23-/m1/s1.
What are the key properties of 4-[2-amino-5-(1,1-dioxothian-4-yl)-3-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
4-[2-amino-5-(1,1-dioxothian-4-yl)-3-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide has a molecular weight of 465.58 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(1,1-dioxothian-4-yl)-3-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide is sourced from PubChem (CID 118045853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).