N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(4-methoxypyrimidin-2-yl)benzamide

C16H17N3O5S — CID 119073235

IUPACN-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(4-methoxypyrimidin-2-yl)benzamide
SMILESCOc1ccnc(-c2cccc(C(=O)N[C@@H]3CS(=O)(=O)C[C@H]3O)c2)n1
InChIInChI=1S/C16H17N3O5S/c1-24-14-5-6-17-15(19-14)10-3-2-4-11(7-10)16(21)18-12-8-25(22,23)9-13(12)20/h2-7,12-13,20H,8-9H2,1H3,(H,18,21)/t12-,13-/m1/s1
InChIKeyIMLOPRMEFXIWQY-CHWSQXEVSA-N
MW363.40 g/mol
LogP0.04
Rot. Bonds4

About N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(4-methoxypyrimidin-2-yl)benzamide

N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(4-methoxypyrimidin-2-yl)benzamide (PubChem CID 119073235) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(4-methoxypyrimidin-2-yl)benzamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(4-methoxypyrimidin-2-yl)benzamide
PubChem CID119073235
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC NameN-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(4-methoxypyrimidin-2-yl)benzamide
SMILESCOc1ccnc(-c2cccc(C(=O)N[C@@H]3CS(=O)(=O)C[C@H]3O)c2)n1
InChIInChI=1S/C16H17N3O5S/c1-24-14-5-6-17-15(19-14)10-3-2-4-11(7-10)16(21)18-12-8-25(22,23)9-13(12)20/h2-7,12-13,20H,8-9H2,1H3,(H,18,21)/t12-,13-/m1/s1
InChIKeyIMLOPRMEFXIWQY-CHWSQXEVSA-N
XLogP0.04
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(4-methoxypyrimidin-2-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-methoxypyrimidin-2-yl)-N-[(3-methyloxetan-3-yl)methyl]benzamide
CID 119067804
N-cyclopentyl-3-[4-(2-methoxyphenoxy)pyrimidin-2-yl]benzamide
CID 46386556
3-[4-(2-methoxyphenoxy)pyrimidin-2-yl]-N-propan-2-ylbenzamide
CID 46386554
3-[4-(3-methoxyphenoxy)pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 46386633
3-[4-(3-methoxyphenoxy)pyrimidin-2-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 92882436
N-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3,4-dimethoxybenzamide
CID 41091374
3-[4-(3-methoxyphenoxy)pyrimidin-2-yl]-N-(oxolan-2-ylmethyl)benzamide
CID 46386589
N-[(2S)-butan-2-yl]-3-[4-(4-methoxyphenoxy)pyrimidin-2-yl]benzamide
CID 92882421
N-(5-chloro-2-methoxyphenyl)-3-[4-(2-methoxyphenoxy)pyrimidin-2-yl]benzamide
CID 46386575
3-[4-(4-methoxyphenoxy)pyrimidin-2-yl]-N-(4-morpholin-4-ylphenyl)benzamide
CID 46386528
methyl 3-pyrimidin-2-ylbenzoate
CID 69487031
N-cyclopropyl-4-[4-(3-methoxyphenoxy)pyrimidin-2-yl]benzamide
CID 46386439

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(4-methoxypyrimidin-2-yl)benzamide?
The IUPAC name of N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(4-methoxypyrimidin-2-yl)benzamide (CID 119073235) is N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(4-methoxypyrimidin-2-yl)benzamide.
What is the SMILES notation for N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(4-methoxypyrimidin-2-yl)benzamide?
The canonical SMILES for N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(4-methoxypyrimidin-2-yl)benzamide is COc1ccnc(-c2cccc(C(=O)N[C@@H]3CS(=O)(=O)C[C@H]3O)c2)n1.
What is the InChIKey of N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(4-methoxypyrimidin-2-yl)benzamide?
The InChIKey is IMLOPRMEFXIWQY-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-24-14-5-6-17-15(19-14)10-3-2-4-11(7-10)16(21)18-12-8-25(22,23)9-13(12)20/h2-7,12-13,20H,8-9H2,1H3,(H,18,21)/t12-,13-/m1/s1.
What are the key properties of N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(4-methoxypyrimidin-2-yl)benzamide?
N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(4-methoxypyrimidin-2-yl)benzamide has a molecular weight of 363.40 g/mol, XLogP of 0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(4-methoxypyrimidin-2-yl)benzamide is sourced from PubChem (CID 119073235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).