2-[3-(4-fluorophenyl)-5-(piperazin-1-ylmethyl)-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide

C21H24FN5O2S — CID 11963376

IUPAC2-[3-(4-fluorophenyl)-5-(piperazin-1-ylmethyl)-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)NC(=O)c1csc(-c2c(-c3ccc(F)cc3)noc2CN2CCNCC2)n1
InChIInChI=1S/C21H24FN5O2S/c1-13(2)24-20(28)16-12-30-21(25-16)18-17(11-27-9-7-23-8-10-27)29-26-19(18)14-3-5-15(22)6-4-14/h3-6,12-13,23H,7-11H2,1-2H3,(H,24,28)
InChIKeyZBKMRTWYYRXHDS-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.15
Rot. Bonds6

About 2-[3-(4-fluorophenyl)-5-(piperazin-1-ylmethyl)-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide

2-[3-(4-fluorophenyl)-5-(piperazin-1-ylmethyl)-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 11963376) has the molecular formula C21H24FN5O2S and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-5-(piperazin-1-ylmethyl)-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-5-(piperazin-1-ylmethyl)-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
PubChem CID11963376
Molecular FormulaC21H24FN5O2S
Molecular Weight429.52 g/mol
Exact Mass429.16
IUPAC Name2-[3-(4-fluorophenyl)-5-(piperazin-1-ylmethyl)-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)NC(=O)c1csc(-c2c(-c3ccc(F)cc3)noc2CN2CCNCC2)n1
InChIInChI=1S/C21H24FN5O2S/c1-13(2)24-20(28)16-12-30-21(25-16)18-17(11-27-9-7-23-8-10-27)29-26-19(18)14-3-5-15(22)6-4-14/h3-6,12-13,23H,7-11H2,1-2H3,(H,24,28)
InChIKeyZBKMRTWYYRXHDS-UHFFFAOYSA-N
XLogP3.15
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
CID 6465157
N-benzyl-2-(3-benzylisoxazol-5-yl)-4-methylthiazole-5-carboxamide
CID 24960062
N-[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
CID 25126378
5-methyl-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-1,2-oxazole-3-carboxamide
CID 6470972
5-phenyl-N-[3-(1,3-thiazole-2-carbonylamino)propyl]-1,2-oxazole-3-carboxamide
CID 60167609
US11306078, Example 4.070
CID 141678013
US11306078, Example 1.051
CID 141678175
US11306078, Example 1.02
CID 141748967
US11306078, Example 1.031
CID 141749003
US11306078, Example 1.068
CID 141749005
US11306078, Example 1.033
CID 141749047
N-butyl-4-[4-[3-(2-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxamide
CID 76319699

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-5-(piperazin-1-ylmethyl)-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[3-(4-fluorophenyl)-5-(piperazin-1-ylmethyl)-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide (CID 11963376) is 2-[3-(4-fluorophenyl)-5-(piperazin-1-ylmethyl)-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-5-(piperazin-1-ylmethyl)-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[3-(4-fluorophenyl)-5-(piperazin-1-ylmethyl)-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide is CC(C)NC(=O)c1csc(-c2c(-c3ccc(F)cc3)noc2CN2CCNCC2)n1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-5-(piperazin-1-ylmethyl)-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is ZBKMRTWYYRXHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2S/c1-13(2)24-20(28)16-12-30-21(25-16)18-17(11-27-9-7-23-8-10-27)29-26-19(18)14-3-5-15(22)6-4-14/h3-6,12-13,23H,7-11H2,1-2H3,(H,24,28).
What are the key properties of 2-[3-(4-fluorophenyl)-5-(piperazin-1-ylmethyl)-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?
2-[3-(4-fluorophenyl)-5-(piperazin-1-ylmethyl)-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-5-(piperazin-1-ylmethyl)-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 11963376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).