1-[4-[[5-(2-methyl-1,3-thiazol-5-yl)indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one

C27H29N3OS — CID 118354977

About 1-[4-[[5-(2-methyl-1,3-thiazol-5-yl)indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one

1-[4-[[5-(2-methyl-1,3-thiazol-5-yl)indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one (PubChem CID 118354977) has the molecular formula C27H29N3OS and a molecular weight of 443.62 g/mol. Its IUPAC name is 1-[4-[[5-(2-methyl-1,3-thiazol-5-yl)indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[[5-(2-methyl-1,3-thiazol-5-yl)indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one
• PubChem CID: 118354977
• Molecular Formula: C27H29N3OS
• Molecular Weight: 443.62 g/mol
• Exact Mass: 443.20
• IUPAC Name: 1-[4-[[5-(2-methyl-1,3-thiazol-5-yl)indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one
• SMILES: Cc1ncc(-c2ccc3c(ccn3CC3CCN(C(=O)CCc4ccccc4)CC3)c2)s1
• InChI: InChI=1S/C27H29N3OS/c1-20-28-18-26(32-20)24-8-9-25-23(17-24)13-16-30(25)19-22-11-14-29(15-12-22)27(31)10-7-21-5-3-2-4-6-21/h2-6,8-9,13,16-18,22H,7,10-12,14-15,19H2,1H3
• InChIKey: UPWZSXXGJWPZQV-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 38.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.62
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(2-methyl-1,3-thiazol-5-yl)indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one?

The IUPAC name of 1-[4-[[5-(2-methyl-1,3-thiazol-5-yl)indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one (CID 118354977) is 1-[4-[[5-(2-methyl-1,3-thiazol-5-yl)indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one.

What is the SMILES notation for 1-[4-[[5-(2-methyl-1,3-thiazol-5-yl)indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one?

The canonical SMILES for 1-[4-[[5-(2-methyl-1,3-thiazol-5-yl)indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one is Cc1ncc(-c2ccc3c(ccn3CC3CCN(C(=O)CCc4ccccc4)CC3)c2)s1.

What is the InChIKey of 1-[4-[[5-(2-methyl-1,3-thiazol-5-yl)indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one?

The InChIKey is UPWZSXXGJWPZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3OS/c1-20-28-18-26(32-20)24-8-9-25-23(17-24)13-16-30(25)19-22-11-14-29(15-12-22)27(31)10-7-21-5-3-2-4-6-21/h2-6,8-9,13,16-18,22H,7,10-12,14-15,19H2,1H3.

What are the key properties of 1-[4-[[5-(2-methyl-1,3-thiazol-5-yl)indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one?

1-[4-[[5-(2-methyl-1,3-thiazol-5-yl)indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 443.62 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-(2-methyl-1,3-thiazol-5-yl)indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 118354977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).