N-[4-[2-methyl-3-oxo-4-(4-pyrimidin-5-ylphenyl)butan-2-yl]-1,3-thiazol-2-yl]cyclopropanesulfonamide

C21H22N4O3S2 — CID 158557128

IUPACN-[4-[2-methyl-3-oxo-4-(4-pyrimidin-5-ylphenyl)butan-2-yl]-1,3-thiazol-2-yl]cyclopropanesulfonamide
SMILESCC(C)(C(=O)Cc1ccc(-c2cncnc2)cc1)c1csc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C21H22N4O3S2/c1-21(2,18-12-29-20(24-18)25-30(27,28)17-7-8-17)19(26)9-14-3-5-15(6-4-14)16-10-22-13-23-11-16/h3-6,10-13,17H,7-9H2,1-2H3,(H,24,25)
InChIKeyHQKWEXMSRSYDDK-UHFFFAOYSA-N
MW442.57 g/mol
LogP3.59
Rot. Bonds8

About N-[4-[2-methyl-3-oxo-4-(4-pyrimidin-5-ylphenyl)butan-2-yl]-1,3-thiazol-2-yl]cyclopropanesulfonamide

N-[4-[2-methyl-3-oxo-4-(4-pyrimidin-5-ylphenyl)butan-2-yl]-1,3-thiazol-2-yl]cyclopropanesulfonamide (PubChem CID 158557128) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is N-[4-[2-methyl-3-oxo-4-(4-pyrimidin-5-ylphenyl)butan-2-yl]-1,3-thiazol-2-yl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-methyl-3-oxo-4-(4-pyrimidin-5-ylphenyl)butan-2-yl]-1,3-thiazol-2-yl]cyclopropanesulfonamide
PubChem CID158557128
Molecular FormulaC21H22N4O3S2
Molecular Weight442.57 g/mol
Exact Mass442.11
IUPAC NameN-[4-[2-methyl-3-oxo-4-(4-pyrimidin-5-ylphenyl)butan-2-yl]-1,3-thiazol-2-yl]cyclopropanesulfonamide
SMILESCC(C)(C(=O)Cc1ccc(-c2cncnc2)cc1)c1csc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C21H22N4O3S2/c1-21(2,18-12-29-20(24-18)25-30(27,28)17-7-8-17)19(26)9-14-3-5-15(6-4-14)16-10-22-13-23-11-16/h3-6,10-13,17H,7-9H2,1-2H3,(H,24,25)
InChIKeyHQKWEXMSRSYDDK-UHFFFAOYSA-N
XLogP3.59
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-methyl-3-oxo-4-(4-pyrimidin-5-ylphenyl)butan-2-yl]-1,3-thiazol-2-yl]cyclopropanesulfonamide?
The IUPAC name of N-[4-[2-methyl-3-oxo-4-(4-pyrimidin-5-ylphenyl)butan-2-yl]-1,3-thiazol-2-yl]cyclopropanesulfonamide (CID 158557128) is N-[4-[2-methyl-3-oxo-4-(4-pyrimidin-5-ylphenyl)butan-2-yl]-1,3-thiazol-2-yl]cyclopropanesulfonamide.
What is the SMILES notation for N-[4-[2-methyl-3-oxo-4-(4-pyrimidin-5-ylphenyl)butan-2-yl]-1,3-thiazol-2-yl]cyclopropanesulfonamide?
The canonical SMILES for N-[4-[2-methyl-3-oxo-4-(4-pyrimidin-5-ylphenyl)butan-2-yl]-1,3-thiazol-2-yl]cyclopropanesulfonamide is CC(C)(C(=O)Cc1ccc(-c2cncnc2)cc1)c1csc(NS(=O)(=O)C2CC2)n1.
What is the InChIKey of N-[4-[2-methyl-3-oxo-4-(4-pyrimidin-5-ylphenyl)butan-2-yl]-1,3-thiazol-2-yl]cyclopropanesulfonamide?
The InChIKey is HQKWEXMSRSYDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c1-21(2,18-12-29-20(24-18)25-30(27,28)17-7-8-17)19(26)9-14-3-5-15(6-4-14)16-10-22-13-23-11-16/h3-6,10-13,17H,7-9H2,1-2H3,(H,24,25).
What are the key properties of N-[4-[2-methyl-3-oxo-4-(4-pyrimidin-5-ylphenyl)butan-2-yl]-1,3-thiazol-2-yl]cyclopropanesulfonamide?
N-[4-[2-methyl-3-oxo-4-(4-pyrimidin-5-ylphenyl)butan-2-yl]-1,3-thiazol-2-yl]cyclopropanesulfonamide has a molecular weight of 442.57 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-methyl-3-oxo-4-(4-pyrimidin-5-ylphenyl)butan-2-yl]-1,3-thiazol-2-yl]cyclopropanesulfonamide is sourced from PubChem (CID 158557128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).