2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide

C23H27N5O4S — CID 4080711

About 2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide

2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 4080711) has the molecular formula C23H27N5O4S and a molecular weight of 469.57 g/mol. Its IUPAC name is 2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

• Compound Name: 2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
• PubChem CID: 4080711
• Molecular Formula: C23H27N5O4S
• Molecular Weight: 469.57 g/mol
• Exact Mass: 469.18
• IUPAC Name: 2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
• SMILES: COc1cc(NC(=O)NC(C(=O)Nc2nnc(-c3cccc(C)c3)s2)C(C)C)cc(OC)c1
• InChI: InChI=1S/C23H27N5O4S/c1-13(2)19(25-22(30)24-16-10-17(31-4)12-18(11-16)32-5)20(29)26-23-28-27-21(33-23)15-8-6-7-14(3)9-15/h6-13,19H,1-5H3,(H2,24,25,30)(H,26,28,29)
• InChIKey: JANOORBRCNJYGX-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 114.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.57
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?

The IUPAC name of 2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 4080711) is 2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide.

What is the SMILES notation for 2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?

The canonical SMILES for 2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide is COc1cc(NC(=O)NC(C(=O)Nc2nnc(-c3cccc(C)c3)s2)C(C)C)cc(OC)c1.

What is the InChIKey of 2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?

The InChIKey is JANOORBRCNJYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S/c1-13(2)19(25-22(30)24-16-10-17(31-4)12-18(11-16)32-5)20(29)26-23-28-27-21(33-23)15-8-6-7-14(3)9-15/h6-13,19H,1-5H3,(H2,24,25,30)(H,26,28,29).

What are the key properties of 2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?

2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 469.57 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 4080711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).