benzyl 4-[4-(4-fluorophenyl)-5-oxo-3-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-2-yl]piperidine-1-carboxylate

C29H30FN5O4S — CID 58752186

IUPACbenzyl 4-[4-(4-fluorophenyl)-5-oxo-3-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)NC(=O)c1csc(-c2c(-c3ccc(F)cc3)c(=O)[nH]n2C2CCN(C(=O)OCc3ccccc3)CC2)n1
InChIInChI=1S/C29H30FN5O4S/c1-18(2)31-26(36)23-17-40-28(32-23)25-24(20-8-10-21(30)11-9-20)27(37)33-35(25)22-12-14-34(15-13-22)29(38)39-16-19-6-4-3-5-7-19/h3-11,17-18,22H,12-16H2,1-2H3,(H,31,36)(H,33,37)
InChIKeyMQKLTEVXVFJTEY-UHFFFAOYSA-N
MW563.66 g/mol
LogP5.22
Rot. Bonds7

About benzyl 4-[4-(4-fluorophenyl)-5-oxo-3-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-2-yl]piperidine-1-carboxylate

benzyl 4-[4-(4-fluorophenyl)-5-oxo-3-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-2-yl]piperidine-1-carboxylate (PubChem CID 58752186) has the molecular formula C29H30FN5O4S and a molecular weight of 563.66 g/mol. Its IUPAC name is benzyl 4-[4-(4-fluorophenyl)-5-oxo-3-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-(4-fluorophenyl)-5-oxo-3-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-2-yl]piperidine-1-carboxylate
PubChem CID58752186
Molecular FormulaC29H30FN5O4S
Molecular Weight563.66 g/mol
Exact Mass563.20
IUPAC Namebenzyl 4-[4-(4-fluorophenyl)-5-oxo-3-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)NC(=O)c1csc(-c2c(-c3ccc(F)cc3)c(=O)[nH]n2C2CCN(C(=O)OCc3ccccc3)CC2)n1
InChIInChI=1S/C29H30FN5O4S/c1-18(2)31-26(36)23-17-40-28(32-23)25-24(20-8-10-21(30)11-9-20)27(37)33-35(25)22-12-14-34(15-13-22)29(38)39-16-19-6-4-3-5-7-19/h3-11,17-18,22H,12-16H2,1-2H3,(H,31,36)(H,33,37)
InChIKeyMQKLTEVXVFJTEY-UHFFFAOYSA-N
XLogP5.22
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-(4-fluorophenyl)-5-oxo-3-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[4-(4-fluorophenyl)-5-oxo-3-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-2-yl]piperidine-1-carboxylate (CID 58752186) is benzyl 4-[4-(4-fluorophenyl)-5-oxo-3-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-(4-fluorophenyl)-5-oxo-3-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-(4-fluorophenyl)-5-oxo-3-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-2-yl]piperidine-1-carboxylate is CC(C)NC(=O)c1csc(-c2c(-c3ccc(F)cc3)c(=O)[nH]n2C2CCN(C(=O)OCc3ccccc3)CC2)n1.
What is the InChIKey of benzyl 4-[4-(4-fluorophenyl)-5-oxo-3-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-2-yl]piperidine-1-carboxylate?
The InChIKey is MQKLTEVXVFJTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O4S/c1-18(2)31-26(36)23-17-40-28(32-23)25-24(20-8-10-21(30)11-9-20)27(37)33-35(25)22-12-14-34(15-13-22)29(38)39-16-19-6-4-3-5-7-19/h3-11,17-18,22H,12-16H2,1-2H3,(H,31,36)(H,33,37).
What are the key properties of benzyl 4-[4-(4-fluorophenyl)-5-oxo-3-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-2-yl]piperidine-1-carboxylate?
benzyl 4-[4-(4-fluorophenyl)-5-oxo-3-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-2-yl]piperidine-1-carboxylate has a molecular weight of 563.66 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-(4-fluorophenyl)-5-oxo-3-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58752186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).