3-[1-(2-cyclobutyloxy-1,3-thiazol-5-yl)pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide

C21H22N4O2S — CID 134328420

IUPAC3-[1-(2-cyclobutyloxy-1,3-thiazol-5-yl)pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1cnn(-c2cnc(OC3CCC3)s2)c1
InChIInChI=1S/C21H22N4O2S/c1-13-5-6-14(20(26)24-16-7-8-16)9-18(13)15-10-23-25(12-15)19-11-22-21(28-19)27-17-3-2-4-17/h5-6,9-12,16-17H,2-4,7-8H2,1H3,(H,24,26)
InChIKeyNYNHVCAYHMOQHU-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.13
Rot. Bonds6

About 3-[1-(2-cyclobutyloxy-1,3-thiazol-5-yl)pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide

3-[1-(2-cyclobutyloxy-1,3-thiazol-5-yl)pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide (PubChem CID 134328420) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 3-[1-(2-cyclobutyloxy-1,3-thiazol-5-yl)pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide.

Molecular Properties

Compound Name3-[1-(2-cyclobutyloxy-1,3-thiazol-5-yl)pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide
PubChem CID134328420
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name3-[1-(2-cyclobutyloxy-1,3-thiazol-5-yl)pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1cnn(-c2cnc(OC3CCC3)s2)c1
InChIInChI=1S/C21H22N4O2S/c1-13-5-6-14(20(26)24-16-7-8-16)9-18(13)15-10-23-25(12-15)19-11-22-21(28-19)27-17-3-2-4-17/h5-6,9-12,16-17H,2-4,7-8H2,1H3,(H,24,26)
InChIKeyNYNHVCAYHMOQHU-UHFFFAOYSA-N
XLogP4.13
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-cyclobutyloxy-1,3-thiazol-5-yl)pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide?
The IUPAC name of 3-[1-(2-cyclobutyloxy-1,3-thiazol-5-yl)pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide (CID 134328420) is 3-[1-(2-cyclobutyloxy-1,3-thiazol-5-yl)pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide.
What is the SMILES notation for 3-[1-(2-cyclobutyloxy-1,3-thiazol-5-yl)pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide?
The canonical SMILES for 3-[1-(2-cyclobutyloxy-1,3-thiazol-5-yl)pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide is Cc1ccc(C(=O)NC2CC2)cc1-c1cnn(-c2cnc(OC3CCC3)s2)c1.
What is the InChIKey of 3-[1-(2-cyclobutyloxy-1,3-thiazol-5-yl)pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide?
The InChIKey is NYNHVCAYHMOQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-13-5-6-14(20(26)24-16-7-8-16)9-18(13)15-10-23-25(12-15)19-11-22-21(28-19)27-17-3-2-4-17/h5-6,9-12,16-17H,2-4,7-8H2,1H3,(H,24,26).
What are the key properties of 3-[1-(2-cyclobutyloxy-1,3-thiazol-5-yl)pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide?
3-[1-(2-cyclobutyloxy-1,3-thiazol-5-yl)pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide has a molecular weight of 394.50 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-cyclobutyloxy-1,3-thiazol-5-yl)pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide is sourced from PubChem (CID 134328420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).