[(3S)-3-[5-[2-(2-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone

C21H24N4O3S — CID 95831633

IUPAC[(3S)-3-[5-[2-(2-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
SMILESCOc1ccccc1OCCc1cc([C@H]2CCN(C(=O)c3scnc3C)C2)n[nH]1
InChIInChI=1S/C21H24N4O3S/c1-14-20(29-13-22-14)21(26)25-9-7-15(12-25)17-11-16(23-24-17)8-10-28-19-6-4-3-5-18(19)27-2/h3-6,11,13,15H,7-10,12H2,1-2H3,(H,23,24)/t15-/m0/s1
InChIKeyPSCSVVAGKDZGPH-HNNXBMFYSA-N
MW412.52 g/mol
LogP3.43
Rot. Bonds7

About [(3S)-3-[5-[2-(2-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone

[(3S)-3-[5-[2-(2-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone (PubChem CID 95831633) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is [(3S)-3-[5-[2-(2-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[5-[2-(2-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
PubChem CID95831633
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name[(3S)-3-[5-[2-(2-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
SMILESCOc1ccccc1OCCc1cc([C@H]2CCN(C(=O)c3scnc3C)C2)n[nH]1
InChIInChI=1S/C21H24N4O3S/c1-14-20(29-13-22-14)21(26)25-9-7-15(12-25)17-11-16(23-24-17)8-10-28-19-6-4-3-5-18(19)27-2/h3-6,11,13,15H,7-10,12H2,1-2H3,(H,23,24)/t15-/m0/s1
InChIKeyPSCSVVAGKDZGPH-HNNXBMFYSA-N
XLogP3.43
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[5-[2-(2-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [(3S)-3-[5-[2-(2-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone (CID 95831633) is [(3S)-3-[5-[2-(2-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [(3S)-3-[5-[2-(2-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [(3S)-3-[5-[2-(2-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone is COc1ccccc1OCCc1cc([C@H]2CCN(C(=O)c3scnc3C)C2)n[nH]1.
What is the InChIKey of [(3S)-3-[5-[2-(2-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The InChIKey is PSCSVVAGKDZGPH-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-14-20(29-13-22-14)21(26)25-9-7-15(12-25)17-11-16(23-24-17)8-10-28-19-6-4-3-5-18(19)27-2/h3-6,11,13,15H,7-10,12H2,1-2H3,(H,23,24)/t15-/m0/s1.
What are the key properties of [(3S)-3-[5-[2-(2-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
[(3S)-3-[5-[2-(2-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone has a molecular weight of 412.52 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[5-[2-(2-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 95831633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).