N-[(Z)-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine

C28H27F3N6S2 — CID 162677458

About N-[(Z)-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine

N-[(Z)-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine (PubChem CID 162677458) has the molecular formula C28H27F3N6S2 and a molecular weight of 568.69 g/mol. Its IUPAC name is N-[(Z)-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: N-[(Z)-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine
• PubChem CID: 162677458
• Molecular Formula: C28H27F3N6S2
• Molecular Weight: 568.69 g/mol
• Exact Mass: 568.17
• IUPAC Name: N-[(Z)-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine
• SMILES: CCn1cc(/C(=N/Nc2nc3ccccc3s2)C(F)(F)F)c2cc(-c3nc(CN4CCCCC4)cs3)ccc21
• InChI: InChI=1S/C28H27F3N6S2/c1-2-37-16-21(25(28(29,30)31)34-35-27-33-22-8-4-5-9-24(22)39-27)20-14-18(10-11-23(20)37)26-32-19(17-38-26)15-36-12-6-3-7-13-36/h4-5,8-11,14,16-17H,2-3,6-7,12-13,15H2,1H3,(H,33,35)/b34-25-
• InChIKey: LKCCSINORLEOQN-NQUVTRGKSA-N
• XLogP: 7.76
• TPSA: 58.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.69
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine?

The IUPAC name of N-[(Z)-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine (CID 162677458) is N-[(Z)-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine.

What is the SMILES notation for N-[(Z)-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine?

The canonical SMILES for N-[(Z)-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine is CCn1cc(/C(=N/Nc2nc3ccccc3s2)C(F)(F)F)c2cc(-c3nc(CN4CCCCC4)cs3)ccc21.

What is the InChIKey of N-[(Z)-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine?

The InChIKey is LKCCSINORLEOQN-NQUVTRGKSA-N. The full InChI is InChI=1S/C28H27F3N6S2/c1-2-37-16-21(25(28(29,30)31)34-35-27-33-22-8-4-5-9-24(22)39-27)20-14-18(10-11-23(20)37)26-32-19(17-38-26)15-36-12-6-3-7-13-36/h4-5,8-11,14,16-17H,2-3,6-7,12-13,15H2,1H3,(H,33,35)/b34-25-.

What are the key properties of N-[(Z)-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine?

N-[(Z)-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine has a molecular weight of 568.69 g/mol, XLogP of 7.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 162677458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).