3-cyclohexyl-N-[2-[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-pyrimidin-2-ylphenyl]ethyl]-N-methylpropanamide

C33H39N5O4S — CID 154448678

IUPAC3-cyclohexyl-N-[2-[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-pyrimidin-2-ylphenyl]ethyl]-N-methylpropanamide
SMILESCc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncccn3)cc2CCN(C)C(=O)CCC2CCCCC2)c1C
InChIInChI=1S/C33H39N5O4S/c1-23-24(2)36-42-33(23)37-43(40,41)30-13-8-7-12-29(30)28-16-15-27(32-34-19-9-20-35-32)22-26(28)18-21-38(3)31(39)17-14-25-10-5-4-6-11-25/h7-9,12-13,15-16,19-20,22,25,37H,4-6,10-11,14,17-18,21H2,1-3H3
InChIKeyBQDIYBYWIQRIDU-UHFFFAOYSA-N
MW601.77 g/mol
LogP6.58
Rot. Bonds11

About 3-cyclohexyl-N-[2-[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-pyrimidin-2-ylphenyl]ethyl]-N-methylpropanamide

3-cyclohexyl-N-[2-[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-pyrimidin-2-ylphenyl]ethyl]-N-methylpropanamide (PubChem CID 154448678) has the molecular formula C33H39N5O4S and a molecular weight of 601.77 g/mol. Its IUPAC name is 3-cyclohexyl-N-[2-[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-pyrimidin-2-ylphenyl]ethyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-cyclohexyl-N-[2-[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-pyrimidin-2-ylphenyl]ethyl]-N-methylpropanamide
PubChem CID154448678
Molecular FormulaC33H39N5O4S
Molecular Weight601.77 g/mol
Exact Mass601.27
IUPAC Name3-cyclohexyl-N-[2-[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-pyrimidin-2-ylphenyl]ethyl]-N-methylpropanamide
SMILESCc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncccn3)cc2CCN(C)C(=O)CCC2CCCCC2)c1C
InChIInChI=1S/C33H39N5O4S/c1-23-24(2)36-42-33(23)37-43(40,41)30-13-8-7-12-29(30)28-16-15-27(32-34-19-9-20-35-32)22-26(28)18-21-38(3)31(39)17-14-25-10-5-4-6-11-25/h7-9,12-13,15-16,19-20,22,25,37H,4-6,10-11,14,17-18,21H2,1-3H3
InChIKeyBQDIYBYWIQRIDU-UHFFFAOYSA-N
XLogP6.58
TPSA118.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.77
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-[2-[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-pyrimidin-2-ylphenyl]ethyl]-N-methylpropanamide?
The IUPAC name of 3-cyclohexyl-N-[2-[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-pyrimidin-2-ylphenyl]ethyl]-N-methylpropanamide (CID 154448678) is 3-cyclohexyl-N-[2-[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-pyrimidin-2-ylphenyl]ethyl]-N-methylpropanamide.
What is the SMILES notation for 3-cyclohexyl-N-[2-[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-pyrimidin-2-ylphenyl]ethyl]-N-methylpropanamide?
The canonical SMILES for 3-cyclohexyl-N-[2-[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-pyrimidin-2-ylphenyl]ethyl]-N-methylpropanamide is Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncccn3)cc2CCN(C)C(=O)CCC2CCCCC2)c1C.
What is the InChIKey of 3-cyclohexyl-N-[2-[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-pyrimidin-2-ylphenyl]ethyl]-N-methylpropanamide?
The InChIKey is BQDIYBYWIQRIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O4S/c1-23-24(2)36-42-33(23)37-43(40,41)30-13-8-7-12-29(30)28-16-15-27(32-34-19-9-20-35-32)22-26(28)18-21-38(3)31(39)17-14-25-10-5-4-6-11-25/h7-9,12-13,15-16,19-20,22,25,37H,4-6,10-11,14,17-18,21H2,1-3H3.
What are the key properties of 3-cyclohexyl-N-[2-[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-pyrimidin-2-ylphenyl]ethyl]-N-methylpropanamide?
3-cyclohexyl-N-[2-[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-pyrimidin-2-ylphenyl]ethyl]-N-methylpropanamide has a molecular weight of 601.77 g/mol, XLogP of 6.58, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-[2-[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-pyrimidin-2-ylphenyl]ethyl]-N-methylpropanamide is sourced from PubChem (CID 154448678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).