(E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(3-methylphenyl)prop-2-enamide

C26H30N4OS — CID 58098063

About (E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(3-methylphenyl)prop-2-enamide

(E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(3-methylphenyl)prop-2-enamide (PubChem CID 58098063) has the molecular formula C26H30N4OS and a molecular weight of 446.62 g/mol. Its IUPAC name is (E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(3-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(3-methylphenyl)prop-2-enamide
• PubChem CID: 58098063
• Molecular Formula: C26H30N4OS
• Molecular Weight: 446.62 g/mol
• Exact Mass: 446.21
• IUPAC Name: (E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(3-methylphenyl)prop-2-enamide
• SMILES: Cc1cccc(/C=C/C(=O)NC[C@H]2C[C@@H]2CN2CCN(c3nsc4ccccc34)CC2)c1
• InChI: InChI=1S/C26H30N4OS/c1-19-5-4-6-20(15-19)9-10-25(31)27-17-21-16-22(21)18-29-11-13-30(14-12-29)26-23-7-2-3-8-24(23)32-28-26/h2-10,15,21-22H,11-14,16-18H2,1H3,(H,27,31)/b10-9+/t21-,22-/m1/s1
• InChIKey: MZWUCAANVOQQQU-CXNSYNGHSA-N
• XLogP: 4.19
• TPSA: 48.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.62
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(3-methylphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(3-methylphenyl)prop-2-enamide (CID 58098063) is (E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(3-methylphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(3-methylphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(3-methylphenyl)prop-2-enamide is Cc1cccc(/C=C/C(=O)NC[C@H]2C[C@@H]2CN2CCN(c3nsc4ccccc34)CC2)c1.

What is the InChIKey of (E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(3-methylphenyl)prop-2-enamide?

The InChIKey is MZWUCAANVOQQQU-CXNSYNGHSA-N. The full InChI is InChI=1S/C26H30N4OS/c1-19-5-4-6-20(15-19)9-10-25(31)27-17-21-16-22(21)18-29-11-13-30(14-12-29)26-23-7-2-3-8-24(23)32-28-26/h2-10,15,21-22H,11-14,16-18H2,1H3,(H,27,31)/b10-9+/t21-,22-/m1/s1.

What are the key properties of (E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(3-methylphenyl)prop-2-enamide?

(E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(3-methylphenyl)prop-2-enamide has a molecular weight of 446.62 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 58098063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).