3-amino-1-methyl-3-[4-[5-phenyl-2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol

C23H21N3OS2 — CID 53495794

IUPAC3-amino-1-methyl-3-[4-[5-phenyl-2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol
SMILESCC1(O)CC(N)(c2ccc(-c3nc(-c4cscn4)sc3-c3ccccc3)cc2)C1
InChIInChI=1S/C23H21N3OS2/c1-22(27)12-23(24,13-22)17-9-7-15(8-10-17)19-20(16-5-3-2-4-6-16)29-21(26-19)18-11-28-14-25-18/h2-11,14,27H,12-13,24H2,1H3
InChIKeyVYMDECKNUBWGBU-UHFFFAOYSA-N
MW419.58 g/mol
LogP5.30
Rot. Bonds4

About 3-amino-1-methyl-3-[4-[5-phenyl-2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol

3-amino-1-methyl-3-[4-[5-phenyl-2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol (PubChem CID 53495794) has the molecular formula C23H21N3OS2 and a molecular weight of 419.58 g/mol. Its IUPAC name is 3-amino-1-methyl-3-[4-[5-phenyl-2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-amino-1-methyl-3-[4-[5-phenyl-2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol
PubChem CID53495794
Molecular FormulaC23H21N3OS2
Molecular Weight419.58 g/mol
Exact Mass419.11
IUPAC Name3-amino-1-methyl-3-[4-[5-phenyl-2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol
SMILESCC1(O)CC(N)(c2ccc(-c3nc(-c4cscn4)sc3-c3ccccc3)cc2)C1
InChIInChI=1S/C23H21N3OS2/c1-22(27)12-23(24,13-22)17-9-7-15(8-10-17)19-20(16-5-3-2-4-6-16)29-21(26-19)18-11-28-14-25-18/h2-11,14,27H,12-13,24H2,1H3
InChIKeyVYMDECKNUBWGBU-UHFFFAOYSA-N
XLogP5.30
TPSA72.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.58
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-methyl-3-[4-[5-phenyl-2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol?
The IUPAC name of 3-amino-1-methyl-3-[4-[5-phenyl-2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol (CID 53495794) is 3-amino-1-methyl-3-[4-[5-phenyl-2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol.
What is the SMILES notation for 3-amino-1-methyl-3-[4-[5-phenyl-2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol?
The canonical SMILES for 3-amino-1-methyl-3-[4-[5-phenyl-2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol is CC1(O)CC(N)(c2ccc(-c3nc(-c4cscn4)sc3-c3ccccc3)cc2)C1.
What is the InChIKey of 3-amino-1-methyl-3-[4-[5-phenyl-2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol?
The InChIKey is VYMDECKNUBWGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS2/c1-22(27)12-23(24,13-22)17-9-7-15(8-10-17)19-20(16-5-3-2-4-6-16)29-21(26-19)18-11-28-14-25-18/h2-11,14,27H,12-13,24H2,1H3.
What are the key properties of 3-amino-1-methyl-3-[4-[5-phenyl-2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol?
3-amino-1-methyl-3-[4-[5-phenyl-2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol has a molecular weight of 419.58 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-methyl-3-[4-[5-phenyl-2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol is sourced from PubChem (CID 53495794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).