N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[[5-(1-methylpyrazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazol-2-amine

C₂₄H₂₂N₆S — CID 121275228

About N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[[5-(1-methylpyrazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazol-2-amine

N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[[5-(1-methylpyrazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazol-2-amine (PubChem CID 121275228) has the molecular formula C₂₄H₂₂N₆S and a molecular weight of 426.55 g/mol. Its IUPAC name is N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[[5-(1-methylpyrazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[[5-(1-methylpyrazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazol-2-amine
• PubChem CID: 121275228
• Molecular Formula: C₂₄H₂₂N₆S
• Molecular Weight: 426.55 g/mol
• Exact Mass: 426.16
• IUPAC Name: N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[[5-(1-methylpyrazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazol-2-amine
• SMILES: Cn1cc(-c2cncn2Cc2ccc3nc(N[C@H]4CCc5ccccc54)sc3c2)cn1
• InChI: InChI=1S/C24H22N6S/c1-29-14-18(11-26-29)22-12-25-15-30(22)13-16-6-8-21-23(10-16)31-24(28-21)27-20-9-7-17-4-2-3-5-19(17)20/h2-6,8,10-12,14-15,20H,7,9,13H2,1H3,(H,27,28)/t20-/m0/s1
• InChIKey: ZBORYIVHHMXULS-FQEVSTJZSA-N
• XLogP: 5.04
• TPSA: 60.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.55
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[[5-(1-methylpyrazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazol-2-amine?

The IUPAC name of N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[[5-(1-methylpyrazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazol-2-amine (CID 121275228) is N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[[5-(1-methylpyrazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazol-2-amine.

What is the SMILES notation for N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[[5-(1-methylpyrazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazol-2-amine?

The canonical SMILES for N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[[5-(1-methylpyrazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazol-2-amine is Cn1cc(-c2cncn2Cc2ccc3nc(N[C@H]4CCc5ccccc54)sc3c2)cn1.

What is the InChIKey of N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[[5-(1-methylpyrazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazol-2-amine?

The InChIKey is ZBORYIVHHMXULS-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H22N6S/c1-29-14-18(11-26-29)22-12-25-15-30(22)13-16-6-8-21-23(10-16)31-24(28-21)27-20-9-7-17-4-2-3-5-19(17)20/h2-6,8,10-12,14-15,20H,7,9,13H2,1H3,(H,27,28)/t20-/m0/s1.

What are the key properties of N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[[5-(1-methylpyrazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazol-2-amine?

N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[[5-(1-methylpyrazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazol-2-amine has a molecular weight of 426.55 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[[5-(1-methylpyrazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 121275228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121275228 — identifiers, structure, computed properties (public domain)

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