(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one

C24H28N4OS — CID 30636752

About (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one

(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one (PubChem CID 30636752) has the molecular formula C24H28N4OS and a molecular weight of 420.58 g/mol. Its IUPAC name is (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
• PubChem CID: 30636752
• Molecular Formula: C24H28N4OS
• Molecular Weight: 420.58 g/mol
• Exact Mass: 420.20
• IUPAC Name: (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
• SMILES: C[C@@H]1Cc2ccccc2N1C(=O)[C@H](C)N1CCN(Cc2nc3ccccc3s2)CC1
• InChI: InChI=1S/C24H28N4OS/c1-17-15-19-7-3-5-9-21(19)28(17)24(29)18(2)27-13-11-26(12-14-27)16-23-25-20-8-4-6-10-22(20)30-23/h3-10,17-18H,11-16H2,1-2H3/t17-,18+/m1/s1
• InChIKey: OZDQWLOGVFCFQH-MSOLQXFVSA-N
• XLogP: 3.78
• TPSA: 39.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.58
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one?

The IUPAC name of (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one (CID 30636752) is (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one.

What is the SMILES notation for (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one?

The canonical SMILES for (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one is C[C@@H]1Cc2ccccc2N1C(=O)[C@H](C)N1CCN(Cc2nc3ccccc3s2)CC1.

What is the InChIKey of (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one?

The InChIKey is OZDQWLOGVFCFQH-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H28N4OS/c1-17-15-19-7-3-5-9-21(19)28(17)24(29)18(2)27-13-11-26(12-14-27)16-23-25-20-8-4-6-10-22(20)30-23/h3-10,17-18H,11-16H2,1-2H3/t17-,18+/m1/s1.

What are the key properties of (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one?

(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one has a molecular weight of 420.58 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one is sourced from PubChem (CID 30636752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).