[[amino-[4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]phenyl]methylidene]amino]methylideneazanium

C24H32F3N6OS+ — CID 165405370

About [[amino-[4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]phenyl]methylidene]amino]methylideneazanium

[[amino-[4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]phenyl]methylidene]amino]methylideneazanium (PubChem CID 165405370) has the molecular formula C24H32F3N6OS+ and a molecular weight of 509.62 g/mol. Its IUPAC name is [[amino-[4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]phenyl]methylidene]amino]methylideneazanium.

Molecular Properties

• Compound Name: [[amino-[4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]phenyl]methylidene]amino]methylideneazanium
• PubChem CID: 165405370
• Molecular Formula: C24H32F3N6OS+
• Molecular Weight: 509.62 g/mol
• Exact Mass: 509.23
• IUPAC Name: [[amino-[4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]phenyl]methylidene]amino]methylideneazanium
• SMILES: Cc1cnc([C@@H](CC(=O)NC[C@H](Cc2ccc(/C(N)=N/C=[NH2+])cc2)N(C)C)C2(C(F)(F)F)CC2)s1
• InChI: InChI=1S/C24H31F3N6OS/c1-15-12-31-22(35-15)19(23(8-9-23)24(25,26)27)11-20(34)30-13-18(33(2)3)10-16-4-6-17(7-5-16)21(29)32-14-28/h4-7,12,14,18-19H,8-11,13H2,1-3H3,(H,30,34)(H3,28,29,32)/p+1/t18-,19+/m0/s1
• InChIKey: SPKKOSZKFYDFAV-RBUKOAKNSA-O
• XLogP: 2.05
• TPSA: 109.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.62
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[amino-[4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]phenyl]methylidene]amino]methylideneazanium?

The IUPAC name of [[amino-[4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]phenyl]methylidene]amino]methylideneazanium (CID 165405370) is [[amino-[4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]phenyl]methylidene]amino]methylideneazanium.

What is the SMILES notation for [[amino-[4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]phenyl]methylidene]amino]methylideneazanium?

The canonical SMILES for [[amino-[4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]phenyl]methylidene]amino]methylideneazanium is Cc1cnc([C@@H](CC(=O)NC[C@H](Cc2ccc(/C(N)=N/C=[NH2+])cc2)N(C)C)C2(C(F)(F)F)CC2)s1.

What is the InChIKey of [[amino-[4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]phenyl]methylidene]amino]methylideneazanium?

The InChIKey is SPKKOSZKFYDFAV-RBUKOAKNSA-O. The full InChI is InChI=1S/C24H31F3N6OS/c1-15-12-31-22(35-15)19(23(8-9-23)24(25,26)27)11-20(34)30-13-18(33(2)3)10-16-4-6-17(7-5-16)21(29)32-14-28/h4-7,12,14,18-19H,8-11,13H2,1-3H3,(H,30,34)(H3,28,29,32)/p+1/t18-,19+/m0/s1.

What are the key properties of [[amino-[4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]phenyl]methylidene]amino]methylideneazanium?

[[amino-[4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]phenyl]methylidene]amino]methylideneazanium has a molecular weight of 509.62 g/mol, XLogP of 2.05, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [[amino-[4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]phenyl]methylidene]amino]methylideneazanium is sourced from PubChem (CID 165405370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).