2-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl-[2-[methyl-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]amino]ethyl]amino]acetaldehyde

C22H29FN6OS — CID 144844509

IUPAC2-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl-[2-[methyl-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]amino]ethyl]amino]acetaldehyde
SMILESCNc1ncc(CN(C)CCN(CC=O)Cc2cncn2C(C)c2ccc(F)cc2)s1
InChIInChI=1S/C22H29FN6OS/c1-17(18-4-6-19(23)7-5-18)29-16-25-12-20(29)14-28(10-11-30)9-8-27(3)15-21-13-26-22(24-2)31-21/h4-7,11-13,16-17H,8-10,14-15H2,1-3H3,(H,24,26)
InChIKeyFANOXGBDVQLDAJ-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.26
Rot. Bonds12

About 2-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl-[2-[methyl-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]amino]ethyl]amino]acetaldehyde

2-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl-[2-[methyl-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]amino]ethyl]amino]acetaldehyde (PubChem CID 144844509) has the molecular formula C22H29FN6OS and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl-[2-[methyl-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]amino]ethyl]amino]acetaldehyde.

Molecular Properties

Compound Name2-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl-[2-[methyl-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]amino]ethyl]amino]acetaldehyde
PubChem CID144844509
Molecular FormulaC22H29FN6OS
Molecular Weight444.58 g/mol
Exact Mass444.21
IUPAC Name2-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl-[2-[methyl-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]amino]ethyl]amino]acetaldehyde
SMILESCNc1ncc(CN(C)CCN(CC=O)Cc2cncn2C(C)c2ccc(F)cc2)s1
InChIInChI=1S/C22H29FN6OS/c1-17(18-4-6-19(23)7-5-18)29-16-25-12-20(29)14-28(10-11-30)9-8-27(3)15-21-13-26-22(24-2)31-21/h4-7,11-13,16-17H,8-10,14-15H2,1-3H3,(H,24,26)
InChIKeyFANOXGBDVQLDAJ-UHFFFAOYSA-N
XLogP3.26
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl-[2-[methyl-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]amino]ethyl]amino]acetaldehyde?
The IUPAC name of 2-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl-[2-[methyl-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]amino]ethyl]amino]acetaldehyde (CID 144844509) is 2-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl-[2-[methyl-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]amino]ethyl]amino]acetaldehyde.
What is the SMILES notation for 2-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl-[2-[methyl-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]amino]ethyl]amino]acetaldehyde?
The canonical SMILES for 2-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl-[2-[methyl-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]amino]ethyl]amino]acetaldehyde is CNc1ncc(CN(C)CCN(CC=O)Cc2cncn2C(C)c2ccc(F)cc2)s1.
What is the InChIKey of 2-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl-[2-[methyl-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]amino]ethyl]amino]acetaldehyde?
The InChIKey is FANOXGBDVQLDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6OS/c1-17(18-4-6-19(23)7-5-18)29-16-25-12-20(29)14-28(10-11-30)9-8-27(3)15-21-13-26-22(24-2)31-21/h4-7,11-13,16-17H,8-10,14-15H2,1-3H3,(H,24,26).
What are the key properties of 2-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl-[2-[methyl-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]amino]ethyl]amino]acetaldehyde?
2-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl-[2-[methyl-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]amino]ethyl]amino]acetaldehyde has a molecular weight of 444.58 g/mol, XLogP of 3.26, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl-[2-[methyl-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]amino]ethyl]amino]acetaldehyde is sourced from PubChem (CID 144844509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).