3,5-dimethoxy-N-[3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide

C22H25N3O4S — CID 3975584

IUPAC3,5-dimethoxy-N-[3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide
SMILESCOc1cc(OC)cc(C(=O)NC(C(=O)Nc2ccc3nc(C)sc3c2)C(C)C)c1
InChIInChI=1S/C22H25N3O4S/c1-12(2)20(25-21(26)14-8-16(28-4)11-17(9-14)29-5)22(27)24-15-6-7-18-19(10-15)30-13(3)23-18/h6-12,20H,1-5H3,(H,24,27)(H,25,26)
InChIKeySNGYHHHNUJGNAQ-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.02
Rot. Bonds7

About 3,5-dimethoxy-N-[3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide

3,5-dimethoxy-N-[3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide (PubChem CID 3975584) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide
PubChem CID3975584
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name3,5-dimethoxy-N-[3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide
SMILESCOc1cc(OC)cc(C(=O)NC(C(=O)Nc2ccc3nc(C)sc3c2)C(C)C)c1
InChIInChI=1S/C22H25N3O4S/c1-12(2)20(25-21(26)14-8-16(28-4)11-17(9-14)29-5)22(27)24-15-6-7-18-19(10-15)30-13(3)23-18/h6-12,20H,1-5H3,(H,24,27)(H,25,26)
InChIKeySNGYHHHNUJGNAQ-UHFFFAOYSA-N
XLogP4.02
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide (CID 3975584) is 3,5-dimethoxy-N-[3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide is COc1cc(OC)cc(C(=O)NC(C(=O)Nc2ccc3nc(C)sc3c2)C(C)C)c1.
What is the InChIKey of 3,5-dimethoxy-N-[3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide?
The InChIKey is SNGYHHHNUJGNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-12(2)20(25-21(26)14-8-16(28-4)11-17(9-14)29-5)22(27)24-15-6-7-18-19(10-15)30-13(3)23-18/h6-12,20H,1-5H3,(H,24,27)(H,25,26).
What are the key properties of 3,5-dimethoxy-N-[3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide?
3,5-dimethoxy-N-[3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide has a molecular weight of 427.53 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 3975584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).