N-[4-methyl-5-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]propanamide;hydrobromide

C20H21BrN6O4S3 — CID 2877722

IUPACN-[4-methyl-5-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]propanamide;hydrobromide
SMILESBr.CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)n2)s1
InChIInChI=1S/C20H20N6O4S3.BrH/c1-4-17(27)24-20-21-12(3)18(32-20)15-10-31-19(23-15)22-13-5-7-14(8-6-13)33(28,29)26-16-9-11(2)30-25-16;/h5-10H,4H2,1-3H3,(H,22,23)(H,25,26)(H,21,24,27);1H
InChIKeyXFXRVRJYTCXEEK-UHFFFAOYSA-N
MW585.53 g/mol
LogP5.34
Rot. Bonds8

About N-[4-methyl-5-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]propanamide;hydrobromide

N-[4-methyl-5-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]propanamide;hydrobromide (PubChem CID 2877722) has the molecular formula C20H21BrN6O4S3 and a molecular weight of 585.53 g/mol. Its IUPAC name is N-[4-methyl-5-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]propanamide;hydrobromide.

Molecular Properties

Compound NameN-[4-methyl-5-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]propanamide;hydrobromide
PubChem CID2877722
Molecular FormulaC20H21BrN6O4S3
Molecular Weight585.53 g/mol
Exact Mass584.00
IUPAC NameN-[4-methyl-5-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]propanamide;hydrobromide
SMILESBr.CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)n2)s1
InChIInChI=1S/C20H20N6O4S3.BrH/c1-4-17(27)24-20-21-12(3)18(32-20)15-10-31-19(23-15)22-13-5-7-14(8-6-13)33(28,29)26-16-9-11(2)30-25-16;/h5-10H,4H2,1-3H3,(H,22,23)(H,25,26)(H,21,24,27);1H
InChIKeyXFXRVRJYTCXEEK-UHFFFAOYSA-N
XLogP5.34
TPSA139.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.53
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-5-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]propanamide;hydrobromide?
The IUPAC name of N-[4-methyl-5-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]propanamide;hydrobromide (CID 2877722) is N-[4-methyl-5-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]propanamide;hydrobromide.
What is the SMILES notation for N-[4-methyl-5-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]propanamide;hydrobromide?
The canonical SMILES for N-[4-methyl-5-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]propanamide;hydrobromide is Br.CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)n2)s1.
What is the InChIKey of N-[4-methyl-5-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]propanamide;hydrobromide?
The InChIKey is XFXRVRJYTCXEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O4S3.BrH/c1-4-17(27)24-20-21-12(3)18(32-20)15-10-31-19(23-15)22-13-5-7-14(8-6-13)33(28,29)26-16-9-11(2)30-25-16;/h5-10H,4H2,1-3H3,(H,22,23)(H,25,26)(H,21,24,27);1H.
What are the key properties of N-[4-methyl-5-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]propanamide;hydrobromide?
N-[4-methyl-5-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]propanamide;hydrobromide has a molecular weight of 585.53 g/mol, XLogP of 5.34, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-5-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]propanamide;hydrobromide is sourced from PubChem (CID 2877722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).