1-[[5-fluoro-6-(3-oxopiperazin-1-yl)-3-pyridinyl]methyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea

C24H27FN6O3S — CID 171407876

IUPAC1-[[5-fluoro-6-(3-oxopiperazin-1-yl)-3-pyridinyl]methyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea
SMILESCOc1ccc(C(C)(C)c2csc(NC(=O)NCc3cnc(N4CCNC(=O)C4)c(F)c3)n2)cc1
InChIInChI=1S/C24H27FN6O3S/c1-24(2,16-4-6-17(34-3)7-5-16)19-14-35-23(29-19)30-22(33)28-12-15-10-18(25)21(27-11-15)31-9-8-26-20(32)13-31/h4-7,10-11,14H,8-9,12-13H2,1-3H3,(H,26,32)(H2,28,29,30,33)
InChIKeyIMYUDOURMJGZDM-UHFFFAOYSA-N
MW498.58 g/mol
LogP3.27
Rot. Bonds7

About 1-[[5-fluoro-6-(3-oxopiperazin-1-yl)-3-pyridinyl]methyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea

1-[[5-fluoro-6-(3-oxopiperazin-1-yl)-3-pyridinyl]methyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea (PubChem CID 171407876) has the molecular formula C24H27FN6O3S and a molecular weight of 498.58 g/mol. Its IUPAC name is 1-[[5-fluoro-6-(3-oxopiperazin-1-yl)-3-pyridinyl]methyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[[5-fluoro-6-(3-oxopiperazin-1-yl)-3-pyridinyl]methyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea
PubChem CID171407876
Molecular FormulaC24H27FN6O3S
Molecular Weight498.58 g/mol
Exact Mass498.18
IUPAC Name1-[[5-fluoro-6-(3-oxopiperazin-1-yl)-3-pyridinyl]methyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea
SMILESCOc1ccc(C(C)(C)c2csc(NC(=O)NCc3cnc(N4CCNC(=O)C4)c(F)c3)n2)cc1
InChIInChI=1S/C24H27FN6O3S/c1-24(2,16-4-6-17(34-3)7-5-16)19-14-35-23(29-19)30-22(33)28-12-15-10-18(25)21(27-11-15)31-9-8-26-20(32)13-31/h4-7,10-11,14H,8-9,12-13H2,1-3H3,(H,26,32)(H2,28,29,30,33)
InChIKeyIMYUDOURMJGZDM-UHFFFAOYSA-N
XLogP3.27
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-fluoro-6-(3-oxopiperazin-1-yl)-3-pyridinyl]methyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[[5-fluoro-6-(3-oxopiperazin-1-yl)-3-pyridinyl]methyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea (CID 171407876) is 1-[[5-fluoro-6-(3-oxopiperazin-1-yl)-3-pyridinyl]methyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[[5-fluoro-6-(3-oxopiperazin-1-yl)-3-pyridinyl]methyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[[5-fluoro-6-(3-oxopiperazin-1-yl)-3-pyridinyl]methyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea is COc1ccc(C(C)(C)c2csc(NC(=O)NCc3cnc(N4CCNC(=O)C4)c(F)c3)n2)cc1.
What is the InChIKey of 1-[[5-fluoro-6-(3-oxopiperazin-1-yl)-3-pyridinyl]methyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea?
The InChIKey is IMYUDOURMJGZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O3S/c1-24(2,16-4-6-17(34-3)7-5-16)19-14-35-23(29-19)30-22(33)28-12-15-10-18(25)21(27-11-15)31-9-8-26-20(32)13-31/h4-7,10-11,14H,8-9,12-13H2,1-3H3,(H,26,32)(H2,28,29,30,33).
What are the key properties of 1-[[5-fluoro-6-(3-oxopiperazin-1-yl)-3-pyridinyl]methyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea?
1-[[5-fluoro-6-(3-oxopiperazin-1-yl)-3-pyridinyl]methyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea has a molecular weight of 498.58 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-fluoro-6-(3-oxopiperazin-1-yl)-3-pyridinyl]methyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 171407876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).