1-[1-ethyl-5-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea

C28H32FN5OS — CID 152546282

IUPAC1-[1-ethyl-5-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea
SMILESCCn1cc(NC(=O)NCc2ccc(F)cc2)c2cc(-c3nc(CN4CCC(C)CC4)cs3)ccc21
InChIInChI=1S/C28H32FN5OS/c1-3-34-17-25(32-28(35)30-15-20-4-7-22(29)8-5-20)24-14-21(6-9-26(24)34)27-31-23(18-36-27)16-33-12-10-19(2)11-13-33/h4-9,14,17-19H,3,10-13,15-16H2,1-2H3,(H2,30,32,35)
InChIKeyYMNZSMDCUPSYNR-UHFFFAOYSA-N
MW505.66 g/mol
LogP6.48
Rot. Bonds7

About 1-[1-ethyl-5-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea

1-[1-ethyl-5-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea (PubChem CID 152546282) has the molecular formula C28H32FN5OS and a molecular weight of 505.66 g/mol. Its IUPAC name is 1-[1-ethyl-5-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[1-ethyl-5-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea
PubChem CID152546282
Molecular FormulaC28H32FN5OS
Molecular Weight505.66 g/mol
Exact Mass505.23
IUPAC Name1-[1-ethyl-5-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea
SMILESCCn1cc(NC(=O)NCc2ccc(F)cc2)c2cc(-c3nc(CN4CCC(C)CC4)cs3)ccc21
InChIInChI=1S/C28H32FN5OS/c1-3-34-17-25(32-28(35)30-15-20-4-7-22(29)8-5-20)24-14-21(6-9-26(24)34)27-31-23(18-36-27)16-33-12-10-19(2)11-13-33/h4-9,14,17-19H,3,10-13,15-16H2,1-2H3,(H2,30,32,35)
InChIKeyYMNZSMDCUPSYNR-UHFFFAOYSA-N
XLogP6.48
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-ethyl-5-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-[1-ethyl-5-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea (CID 152546282) is 1-[1-ethyl-5-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[1-ethyl-5-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[1-ethyl-5-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea is CCn1cc(NC(=O)NCc2ccc(F)cc2)c2cc(-c3nc(CN4CCC(C)CC4)cs3)ccc21.
What is the InChIKey of 1-[1-ethyl-5-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is YMNZSMDCUPSYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5OS/c1-3-34-17-25(32-28(35)30-15-20-4-7-22(29)8-5-20)24-14-21(6-9-26(24)34)27-31-23(18-36-27)16-33-12-10-19(2)11-13-33/h4-9,14,17-19H,3,10-13,15-16H2,1-2H3,(H2,30,32,35).
What are the key properties of 1-[1-ethyl-5-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea?
1-[1-ethyl-5-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 505.66 g/mol, XLogP of 6.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-ethyl-5-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 152546282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).