[4-amino-2-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl-ethylamino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone

C26H30FN5OS — CID 137346568

IUPAC[4-amino-2-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl-ethylamino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone
SMILESCCN(CCc1ccc(N2CC3CCC(C2)N3)cc1)c1nc(N)c(C(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C26H30FN5OS/c1-2-31(26-30-25(28)24(34-26)23(33)18-5-7-19(27)8-6-18)14-13-17-3-11-22(12-4-17)32-15-20-9-10-21(16-32)29-20/h3-8,11-12,20-21,29H,2,9-10,13-16,28H2,1H3
InChIKeyBXFYPGAMBVIADY-UHFFFAOYSA-N
MW479.63 g/mol
LogP4.11
Rot. Bonds8

About [4-amino-2-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl-ethylamino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone

[4-amino-2-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl-ethylamino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone (PubChem CID 137346568) has the molecular formula C26H30FN5OS and a molecular weight of 479.63 g/mol. Its IUPAC name is [4-amino-2-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl-ethylamino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl-ethylamino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone
PubChem CID137346568
Molecular FormulaC26H30FN5OS
Molecular Weight479.63 g/mol
Exact Mass479.22
IUPAC Name[4-amino-2-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl-ethylamino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone
SMILESCCN(CCc1ccc(N2CC3CCC(C2)N3)cc1)c1nc(N)c(C(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C26H30FN5OS/c1-2-31(26-30-25(28)24(34-26)23(33)18-5-7-19(27)8-6-18)14-13-17-3-11-22(12-4-17)32-15-20-9-10-21(16-32)29-20/h3-8,11-12,20-21,29H,2,9-10,13-16,28H2,1H3
InChIKeyBXFYPGAMBVIADY-UHFFFAOYSA-N
XLogP4.11
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl-ethylamino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [4-amino-2-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl-ethylamino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone (CID 137346568) is [4-amino-2-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl-ethylamino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [4-amino-2-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl-ethylamino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [4-amino-2-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl-ethylamino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone is CCN(CCc1ccc(N2CC3CCC(C2)N3)cc1)c1nc(N)c(C(=O)c2ccc(F)cc2)s1.
What is the InChIKey of [4-amino-2-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl-ethylamino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone?
The InChIKey is BXFYPGAMBVIADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5OS/c1-2-31(26-30-25(28)24(34-26)23(33)18-5-7-19(27)8-6-18)14-13-17-3-11-22(12-4-17)32-15-20-9-10-21(16-32)29-20/h3-8,11-12,20-21,29H,2,9-10,13-16,28H2,1H3.
What are the key properties of [4-amino-2-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl-ethylamino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone?
[4-amino-2-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl-ethylamino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone has a molecular weight of 479.63 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl-ethylamino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 137346568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).