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

C25H26N4OS — CID 53495792

IUPAC3-amino-3-[4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol
SMILESCc1n[nH]c(C)c1-c1nc(-c2ccc(C3(N)CC(C)(O)C3)cc2)c(-c2ccccc2)s1
InChIInChI=1S/C25H26N4OS/c1-15-20(16(2)29-28-15)23-27-21(22(31-23)18-7-5-4-6-8-18)17-9-11-19(12-10-17)25(26)13-24(3,30)14-25/h4-12,30H,13-14,26H2,1-3H3,(H,28,29)
InChIKeyPMTWOJDYHDDEKJ-UHFFFAOYSA-N
MW430.58 g/mol
LogP5.18
Rot. Bonds4

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

3-amino-3-[4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol (PubChem CID 53495792) has the molecular formula C25H26N4OS and a molecular weight of 430.58 g/mol. Its IUPAC name is 3-amino-3-[4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol.

Molecular Properties

Compound Name3-amino-3-[4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol
PubChem CID53495792
Molecular FormulaC25H26N4OS
Molecular Weight430.58 g/mol
Exact Mass430.18
IUPAC Name3-amino-3-[4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol
SMILESCc1n[nH]c(C)c1-c1nc(-c2ccc(C3(N)CC(C)(O)C3)cc2)c(-c2ccccc2)s1
InChIInChI=1S/C25H26N4OS/c1-15-20(16(2)29-28-15)23-27-21(22(31-23)18-7-5-4-6-8-18)17-9-11-19(12-10-17)25(26)13-24(3,30)14-25/h4-12,30H,13-14,26H2,1-3H3,(H,28,29)
InChIKeyPMTWOJDYHDDEKJ-UHFFFAOYSA-N
XLogP5.18
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.58
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol?
The IUPAC name of 3-amino-3-[4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol (CID 53495792) is 3-amino-3-[4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol.
What is the SMILES notation for 3-amino-3-[4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol?
The canonical SMILES for 3-amino-3-[4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol is Cc1n[nH]c(C)c1-c1nc(-c2ccc(C3(N)CC(C)(O)C3)cc2)c(-c2ccccc2)s1.
What is the InChIKey of 3-amino-3-[4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol?
The InChIKey is PMTWOJDYHDDEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4OS/c1-15-20(16(2)29-28-15)23-27-21(22(31-23)18-7-5-4-6-8-18)17-9-11-19(12-10-17)25(26)13-24(3,30)14-25/h4-12,30H,13-14,26H2,1-3H3,(H,28,29).
What are the key properties of 3-amino-3-[4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol?
3-amino-3-[4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol has a molecular weight of 430.58 g/mol, XLogP of 5.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol is sourced from PubChem (CID 53495792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).