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

C29H33N5O2S — CID 53495528

IUPAC3-amino-1-methyl-3-[4-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol
SMILESCC1(O)CC(N)(c2ccc(-c3nc(-c4cnn(CCN5CCOCC5)c4)sc3-c3ccccc3)cc2)C1
InChIInChI=1S/C29H33N5O2S/c1-28(35)19-29(30,20-28)24-9-7-21(8-10-24)25-26(22-5-3-2-4-6-22)37-27(32-25)23-17-31-34(18-23)12-11-33-13-15-36-16-14-33/h2-10,17-18,35H,11-16,19-20,30H2,1H3
InChIKeyPFUVCBQNYFZLRA-UHFFFAOYSA-N
MW515.68 g/mol
LogP4.37
Rot. Bonds7

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

3-amino-1-methyl-3-[4-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol (PubChem CID 53495528) has the molecular formula C29H33N5O2S and a molecular weight of 515.68 g/mol. Its IUPAC name is 3-amino-1-methyl-3-[4-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-amino-1-methyl-3-[4-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol
PubChem CID53495528
Molecular FormulaC29H33N5O2S
Molecular Weight515.68 g/mol
Exact Mass515.24
IUPAC Name3-amino-1-methyl-3-[4-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol
SMILESCC1(O)CC(N)(c2ccc(-c3nc(-c4cnn(CCN5CCOCC5)c4)sc3-c3ccccc3)cc2)C1
InChIInChI=1S/C29H33N5O2S/c1-28(35)19-29(30,20-28)24-9-7-21(8-10-24)25-26(22-5-3-2-4-6-22)37-27(32-25)23-17-31-34(18-23)12-11-33-13-15-36-16-14-33/h2-10,17-18,35H,11-16,19-20,30H2,1H3
InChIKeyPFUVCBQNYFZLRA-UHFFFAOYSA-N
XLogP4.37
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.68
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-amino-1-methyl-3-[4-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-methyl-3-[4-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol?
The IUPAC name of 3-amino-1-methyl-3-[4-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol (CID 53495528) is 3-amino-1-methyl-3-[4-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol.
What is the SMILES notation for 3-amino-1-methyl-3-[4-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol?
The canonical SMILES for 3-amino-1-methyl-3-[4-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol is CC1(O)CC(N)(c2ccc(-c3nc(-c4cnn(CCN5CCOCC5)c4)sc3-c3ccccc3)cc2)C1.
What is the InChIKey of 3-amino-1-methyl-3-[4-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol?
The InChIKey is PFUVCBQNYFZLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2S/c1-28(35)19-29(30,20-28)24-9-7-21(8-10-24)25-26(22-5-3-2-4-6-22)37-27(32-25)23-17-31-34(18-23)12-11-33-13-15-36-16-14-33/h2-10,17-18,35H,11-16,19-20,30H2,1H3.
What are the key properties of 3-amino-1-methyl-3-[4-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol?
3-amino-1-methyl-3-[4-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol has a molecular weight of 515.68 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-methyl-3-[4-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol is sourced from PubChem (CID 53495528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).