2-(1,1-dioxothiolan-3-yl)-N-[[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]cyclohexyl]methyl]acetamide

C22H30N4O4S — CID 110238876

IUPAC2-(1,1-dioxothiolan-3-yl)-N-[[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]cyclohexyl]methyl]acetamide
SMILESCc1cc(-c2cnc(C)nc2C2CCC(CNC(=O)CC3CCS(=O)(=O)C3)CC2)on1
InChIInChI=1S/C22H30N4O4S/c1-14-9-20(30-26-14)19-12-23-15(2)25-22(19)18-5-3-16(4-6-18)11-24-21(27)10-17-7-8-31(28,29)13-17/h9,12,16-18H,3-8,10-11,13H2,1-2H3,(H,24,27)
InChIKeyBUQMQSGSYIILBE-UHFFFAOYSA-N
MW446.57 g/mol
LogP2.96
Rot. Bonds6

About 2-(1,1-dioxothiolan-3-yl)-N-[[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]cyclohexyl]methyl]acetamide

2-(1,1-dioxothiolan-3-yl)-N-[[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]cyclohexyl]methyl]acetamide (PubChem CID 110238876) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-N-[[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]cyclohexyl]methyl]acetamide.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-N-[[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]cyclohexyl]methyl]acetamide
PubChem CID110238876
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Name2-(1,1-dioxothiolan-3-yl)-N-[[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]cyclohexyl]methyl]acetamide
SMILESCc1cc(-c2cnc(C)nc2C2CCC(CNC(=O)CC3CCS(=O)(=O)C3)CC2)on1
InChIInChI=1S/C22H30N4O4S/c1-14-9-20(30-26-14)19-12-23-15(2)25-22(19)18-5-3-16(4-6-18)11-24-21(27)10-17-7-8-31(28,29)13-17/h9,12,16-18H,3-8,10-11,13H2,1-2H3,(H,24,27)
InChIKeyBUQMQSGSYIILBE-UHFFFAOYSA-N
XLogP2.96
TPSA115.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-cyclohexyl-N-[[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]cyclohexyl]methyl]acetamide
CID 98134399
3-methyl-N-[[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]cyclohexyl]methyl]-1,2-oxazole-5-carboxamide
CID 98134449
N-[[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]cyclohexyl]methyl]-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 98134479
N-[[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]cyclohexyl]methyl]-2-phenylpropanamide
CID 110238871
N-[[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]cyclohexyl]methyl]-2-(4-methylphenoxy)propanamide
CID 110238885
5-methoxy-N-[[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]cyclohexyl]methyl]thiophene-2-carboxamide
CID 98134493
5,6-dimethyl-N-[[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]cyclohexyl]methyl]-2-oxo-1H-pyridine-3-carboxamide
CID 98134459
2-cyclopent-2-en-1-yl-N-[[4-[2-(dimethylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]cyclohexyl]methyl]acetamide
CID 110238906
trans-(1S,2S)-2-methyl-N-[[4-[5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-ylpyrimidin-4-yl]cyclohexyl]methyl]cyclopropane-1-carboxamide
CID 98134572
5-ethyl-N-[[4-[5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-ylpyrimidin-4-yl]cyclohexyl]methyl]-1,2-oxazole-3-carboxamide
CID 98134577
N-[[4-[5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-ylpyrimidin-4-yl]cyclohexyl]methyl]cyclohex-3-ene-1-carboxamide
CID 110238892
N-[[4-[2-(dimethylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]cyclohexyl]methyl]-2-fluorobenzamide
CID 98134624

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-[[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]cyclohexyl]methyl]acetamide?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-[[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]cyclohexyl]methyl]acetamide (CID 110238876) is 2-(1,1-dioxothiolan-3-yl)-N-[[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]cyclohexyl]methyl]acetamide.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-N-[[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]cyclohexyl]methyl]acetamide?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-N-[[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]cyclohexyl]methyl]acetamide is Cc1cc(-c2cnc(C)nc2C2CCC(CNC(=O)CC3CCS(=O)(=O)C3)CC2)on1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-N-[[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]cyclohexyl]methyl]acetamide?
The InChIKey is BUQMQSGSYIILBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-14-9-20(30-26-14)19-12-23-15(2)25-22(19)18-5-3-16(4-6-18)11-24-21(27)10-17-7-8-31(28,29)13-17/h9,12,16-18H,3-8,10-11,13H2,1-2H3,(H,24,27).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-N-[[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]cyclohexyl]methyl]acetamide?
2-(1,1-dioxothiolan-3-yl)-N-[[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]cyclohexyl]methyl]acetamide has a molecular weight of 446.57 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-N-[[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]cyclohexyl]methyl]acetamide is sourced from PubChem (CID 110238876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).