[1-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone

C30H34N6O2S — CID 158024135

About [1-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone

[1-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone (PubChem CID 158024135) has the molecular formula C30H34N6O2S and a molecular weight of 542.71 g/mol. Its IUPAC name is [1-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone.

Molecular Properties

• Compound Name: [1-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone
• PubChem CID: 158024135
• Molecular Formula: C30H34N6O2S
• Molecular Weight: 542.71 g/mol
• Exact Mass: 542.25
• IUPAC Name: [1-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone
• SMILES: C=C(C)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(C)cc3Oc3nc4ccccc4s3)CC2)n1
• InChI: InChI=1S/C30H34N6O2S/c1-21(2)31-27-11-16-36(33-27)29(37)34-17-13-30(14-18-34)12-6-15-35(30)20-23-10-9-22(3)19-25(23)38-28-32-24-7-4-5-8-26(24)39-28/h4-5,7-11,16,19H,1,6,12-15,17-18,20H2,2-3H3,(H,31,33)
• InChIKey: VAFYEWQZDJBBJW-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.71
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone?

The IUPAC name of [1-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone (CID 158024135) is [1-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone.

What is the SMILES notation for [1-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone?

The canonical SMILES for [1-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone is C=C(C)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(C)cc3Oc3nc4ccccc4s3)CC2)n1.

What is the InChIKey of [1-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone?

The InChIKey is VAFYEWQZDJBBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O2S/c1-21(2)31-27-11-16-36(33-27)29(37)34-17-13-30(14-18-34)12-6-15-35(30)20-23-10-9-22(3)19-25(23)38-28-32-24-7-4-5-8-26(24)39-28/h4-5,7-11,16,19H,1,6,12-15,17-18,20H2,2-3H3,(H,31,33).

What are the key properties of [1-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone?

[1-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone has a molecular weight of 542.71 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone is sourced from PubChem (CID 158024135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).