N-[7-amino-6-[3-[(4-tert-butylphenyl)carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]acetamide

C26H27N5O3S — CID 88865818

About N-[7-amino-6-[3-[(4-tert-butylphenyl)carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]acetamide

N-[7-amino-6-[3-[(4-tert-butylphenyl)carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 88865818) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[7-amino-6-[3-[(4-tert-butylphenyl)carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[7-amino-6-[3-[(4-tert-butylphenyl)carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]acetamide
• PubChem CID: 88865818
• Molecular Formula: C26H27N5O3S
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.18
• IUPAC Name: N-[7-amino-6-[3-[(4-tert-butylphenyl)carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]acetamide
• SMILES: CC(=O)Nc1nc2ccc(Oc3cccc(NC(=O)Nc4ccc(C(C)(C)C)cc4)c3)c(N)c2s1
• InChI: InChI=1S/C26H27N5O3S/c1-15(32)28-25-31-20-12-13-21(22(27)23(20)35-25)34-19-7-5-6-18(14-19)30-24(33)29-17-10-8-16(9-11-17)26(2,3)4/h5-14H,27H2,1-4H3,(H,28,31,32)(H2,29,30,33)
• InChIKey: KWXIWFCNKXHHAO-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 118.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[7-amino-6-[3-[(4-tert-butylphenyl)carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]acetamide?

The IUPAC name of N-[7-amino-6-[3-[(4-tert-butylphenyl)carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]acetamide (CID 88865818) is N-[7-amino-6-[3-[(4-tert-butylphenyl)carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]acetamide.

What is the SMILES notation for N-[7-amino-6-[3-[(4-tert-butylphenyl)carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]acetamide?

The canonical SMILES for N-[7-amino-6-[3-[(4-tert-butylphenyl)carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(Oc3cccc(NC(=O)Nc4ccc(C(C)(C)C)cc4)c3)c(N)c2s1.

What is the InChIKey of N-[7-amino-6-[3-[(4-tert-butylphenyl)carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]acetamide?

The InChIKey is KWXIWFCNKXHHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-15(32)28-25-31-20-12-13-21(22(27)23(20)35-25)34-19-7-5-6-18(14-19)30-24(33)29-17-10-8-16(9-11-17)26(2,3)4/h5-14H,27H2,1-4H3,(H,28,31,32)(H2,29,30,33).

What are the key properties of N-[7-amino-6-[3-[(4-tert-butylphenyl)carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]acetamide?

N-[7-amino-6-[3-[(4-tert-butylphenyl)carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 489.60 g/mol, XLogP of 6.57, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-amino-6-[3-[(4-tert-butylphenyl)carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 88865818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).