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

C25H23N3OS — CID 53495384

IUPAC3-amino-1-methyl-3-[4-(5-phenyl-2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]cyclobutan-1-ol
SMILESCC1(O)CC(N)(c2ccc(-c3nc(-c4cccnc4)sc3-c3ccccc3)cc2)C1
InChIInChI=1S/C25H23N3OS/c1-24(29)15-25(26,16-24)20-11-9-17(10-12-20)21-22(18-6-3-2-4-7-18)30-23(28-21)19-8-5-13-27-14-19/h2-14,29H,15-16,26H2,1H3
InChIKeyNRQSYRQBUBKIPP-UHFFFAOYSA-N
MW413.55 g/mol
LogP5.24
Rot. Bonds4

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

3-amino-1-methyl-3-[4-(5-phenyl-2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]cyclobutan-1-ol (PubChem CID 53495384) has the molecular formula C25H23N3OS and a molecular weight of 413.55 g/mol. Its IUPAC name is 3-amino-1-methyl-3-[4-(5-phenyl-2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-amino-1-methyl-3-[4-(5-phenyl-2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]cyclobutan-1-ol
PubChem CID53495384
Molecular FormulaC25H23N3OS
Molecular Weight413.55 g/mol
Exact Mass413.16
IUPAC Name3-amino-1-methyl-3-[4-(5-phenyl-2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]cyclobutan-1-ol
SMILESCC1(O)CC(N)(c2ccc(-c3nc(-c4cccnc4)sc3-c3ccccc3)cc2)C1
InChIInChI=1S/C25H23N3OS/c1-24(29)15-25(26,16-24)20-11-9-17(10-12-20)21-22(18-6-3-2-4-7-18)30-23(28-21)19-8-5-13-27-14-19/h2-14,29H,15-16,26H2,1H3
InChIKeyNRQSYRQBUBKIPP-UHFFFAOYSA-N
XLogP5.24
TPSA72.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.55
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-methyl-3-[4-(5-phenyl-2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]cyclobutan-1-ol?
The IUPAC name of 3-amino-1-methyl-3-[4-(5-phenyl-2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]cyclobutan-1-ol (CID 53495384) is 3-amino-1-methyl-3-[4-(5-phenyl-2-pyridin-3-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-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]cyclobutan-1-ol?
The canonical SMILES for 3-amino-1-methyl-3-[4-(5-phenyl-2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]cyclobutan-1-ol is CC1(O)CC(N)(c2ccc(-c3nc(-c4cccnc4)sc3-c3ccccc3)cc2)C1.
What is the InChIKey of 3-amino-1-methyl-3-[4-(5-phenyl-2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]cyclobutan-1-ol?
The InChIKey is NRQSYRQBUBKIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3OS/c1-24(29)15-25(26,16-24)20-11-9-17(10-12-20)21-22(18-6-3-2-4-7-18)30-23(28-21)19-8-5-13-27-14-19/h2-14,29H,15-16,26H2,1H3.
What are the key properties of 3-amino-1-methyl-3-[4-(5-phenyl-2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]cyclobutan-1-ol?
3-amino-1-methyl-3-[4-(5-phenyl-2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]cyclobutan-1-ol has a molecular weight of 413.55 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-methyl-3-[4-(5-phenyl-2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]cyclobutan-1-ol is sourced from PubChem (CID 53495384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).