[4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone

C29H29N9OS — CID 20828239

About [4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone

[4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone (PubChem CID 20828239) has the molecular formula C29H29N9OS and a molecular weight of 551.68 g/mol. Its IUPAC name is [4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

• Compound Name: [4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone
• PubChem CID: 20828239
• Molecular Formula: C29H29N9OS
• Molecular Weight: 551.68 g/mol
• Exact Mass: 551.22
• IUPAC Name: [4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone
• SMILES: CC(CNc1nc(Nc2ccc3ncsc3c2)nc(N2CCN(C(=O)c3cccnc3)CC2)n1)c1ccccc1
• InChI: InChI=1S/C29H29N9OS/c1-20(21-6-3-2-4-7-21)17-31-27-34-28(33-23-9-10-24-25(16-23)40-19-32-24)36-29(35-27)38-14-12-37(13-15-38)26(39)22-8-5-11-30-18-22/h2-11,16,18-20H,12-15,17H2,1H3,(H2,31,33,34,35,36)
• InChIKey: FPDJINIARFDMCP-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 112.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.68
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone?

The IUPAC name of [4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone (CID 20828239) is [4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone.

What is the SMILES notation for [4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone?

The canonical SMILES for [4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone is CC(CNc1nc(Nc2ccc3ncsc3c2)nc(N2CCN(C(=O)c3cccnc3)CC2)n1)c1ccccc1.

What is the InChIKey of [4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone?

The InChIKey is FPDJINIARFDMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N9OS/c1-20(21-6-3-2-4-7-21)17-31-27-34-28(33-23-9-10-24-25(16-23)40-19-32-24)36-29(35-27)38-14-12-37(13-15-38)26(39)22-8-5-11-30-18-22/h2-11,16,18-20H,12-15,17H2,1H3,(H2,31,33,34,35,36).

What are the key properties of [4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone?

[4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 551.68 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 20828239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).