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

C23H22N4OS — CID 53495793

IUPAC3-amino-1-methyl-3-[4-[5-phenyl-2-(1H-pyrazol-4-yl)-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol
SMILESCC1(O)CC(N)(c2ccc(-c3nc(-c4cn[nH]c4)sc3-c3ccccc3)cc2)C1
InChIInChI=1S/C23H22N4OS/c1-22(28)13-23(24,14-22)18-9-7-15(8-10-18)19-20(16-5-3-2-4-6-16)29-21(27-19)17-11-25-26-12-17/h2-12,28H,13-14,24H2,1H3,(H,25,26)
InChIKeyXUWIAWBUQZYFOM-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.57
Rot. Bonds4

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

3-amino-1-methyl-3-[4-[5-phenyl-2-(1H-pyrazol-4-yl)-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol (PubChem CID 53495793) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is 3-amino-1-methyl-3-[4-[5-phenyl-2-(1H-pyrazol-4-yl)-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-amino-1-methyl-3-[4-[5-phenyl-2-(1H-pyrazol-4-yl)-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol
PubChem CID53495793
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC Name3-amino-1-methyl-3-[4-[5-phenyl-2-(1H-pyrazol-4-yl)-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol
SMILESCC1(O)CC(N)(c2ccc(-c3nc(-c4cn[nH]c4)sc3-c3ccccc3)cc2)C1
InChIInChI=1S/C23H22N4OS/c1-22(28)13-23(24,14-22)18-9-7-15(8-10-18)19-20(16-5-3-2-4-6-16)29-21(27-19)17-11-25-26-12-17/h2-12,28H,13-14,24H2,1H3,(H,25,26)
InChIKeyXUWIAWBUQZYFOM-UHFFFAOYSA-N
XLogP4.57
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.57
H-Bond Donors ≤ 53
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-(1H-pyrazol-4-yl)-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol?
The IUPAC name of 3-amino-1-methyl-3-[4-[5-phenyl-2-(1H-pyrazol-4-yl)-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol (CID 53495793) is 3-amino-1-methyl-3-[4-[5-phenyl-2-(1H-pyrazol-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-(1H-pyrazol-4-yl)-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol?
The canonical SMILES for 3-amino-1-methyl-3-[4-[5-phenyl-2-(1H-pyrazol-4-yl)-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol is CC1(O)CC(N)(c2ccc(-c3nc(-c4cn[nH]c4)sc3-c3ccccc3)cc2)C1.
What is the InChIKey of 3-amino-1-methyl-3-[4-[5-phenyl-2-(1H-pyrazol-4-yl)-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol?
The InChIKey is XUWIAWBUQZYFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-22(28)13-23(24,14-22)18-9-7-15(8-10-18)19-20(16-5-3-2-4-6-16)29-21(27-19)17-11-25-26-12-17/h2-12,28H,13-14,24H2,1H3,(H,25,26).
What are the key properties of 3-amino-1-methyl-3-[4-[5-phenyl-2-(1H-pyrazol-4-yl)-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol?
3-amino-1-methyl-3-[4-[5-phenyl-2-(1H-pyrazol-4-yl)-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol has a molecular weight of 402.52 g/mol, XLogP of 4.57, 4 rotatable bonds, 3 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-(1H-pyrazol-4-yl)-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol is sourced from PubChem (CID 53495793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).