2-[[4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]methylideneamino]-1-piperazin-1-ylethanone

C29H35N5O2S — CID 123500959

About 2-[[4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]methylideneamino]-1-piperazin-1-ylethanone

2-[[4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]methylideneamino]-1-piperazin-1-ylethanone (PubChem CID 123500959) has the molecular formula C29H35N5O2S and a molecular weight of 517.70 g/mol. Its IUPAC name is 2-[[4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]methylideneamino]-1-piperazin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[[4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]methylideneamino]-1-piperazin-1-ylethanone
• PubChem CID: 123500959
• Molecular Formula: C29H35N5O2S
• Molecular Weight: 517.70 g/mol
• Exact Mass: 517.25
• IUPAC Name: 2-[[4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]methylideneamino]-1-piperazin-1-ylethanone
• SMILES: CNc1cc(-c2ncc(-c3cccc4c3CCC4/C=N/CC(=O)N3CCNCC3)s2)ccc1OC(C)C
• InChI: InChI=1S/C29H35N5O2S/c1-19(2)36-26-10-8-20(15-25(26)30-3)29-33-17-27(37-29)24-6-4-5-22-21(7-9-23(22)24)16-32-18-28(35)34-13-11-31-12-14-34/h4-6,8,10,15-17,19,21,30-31H,7,9,11-14,18H2,1-3H3/b32-16+
• InChIKey: YZSXQHDALJQVCG-KPGMTVGESA-N
• XLogP: 4.84
• TPSA: 78.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.70
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]methylideneamino]-1-piperazin-1-ylethanone?

The IUPAC name of 2-[[4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]methylideneamino]-1-piperazin-1-ylethanone (CID 123500959) is 2-[[4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]methylideneamino]-1-piperazin-1-ylethanone.

What is the SMILES notation for 2-[[4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]methylideneamino]-1-piperazin-1-ylethanone?

The canonical SMILES for 2-[[4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]methylideneamino]-1-piperazin-1-ylethanone is CNc1cc(-c2ncc(-c3cccc4c3CCC4/C=N/CC(=O)N3CCNCC3)s2)ccc1OC(C)C.

What is the InChIKey of 2-[[4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]methylideneamino]-1-piperazin-1-ylethanone?

The InChIKey is YZSXQHDALJQVCG-KPGMTVGESA-N. The full InChI is InChI=1S/C29H35N5O2S/c1-19(2)36-26-10-8-20(15-25(26)30-3)29-33-17-27(37-29)24-6-4-5-22-21(7-9-23(22)24)16-32-18-28(35)34-13-11-31-12-14-34/h4-6,8,10,15-17,19,21,30-31H,7,9,11-14,18H2,1-3H3/b32-16+.

What are the key properties of 2-[[4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]methylideneamino]-1-piperazin-1-ylethanone?

2-[[4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]methylideneamino]-1-piperazin-1-ylethanone has a molecular weight of 517.70 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]methylideneamino]-1-piperazin-1-ylethanone is sourced from PubChem (CID 123500959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).