1-(4-fluorophenyl)-3-[1-[5-(2-methyl-1,3-thiazol-4-yl)furan-3-carbonyl]piperidin-4-yl]urea

C21H21FN4O3S — CID 86882769

IUPAC1-(4-fluorophenyl)-3-[1-[5-(2-methyl-1,3-thiazol-4-yl)furan-3-carbonyl]piperidin-4-yl]urea
SMILESCc1nc(-c2cc(C(=O)N3CCC(NC(=O)Nc4ccc(F)cc4)CC3)co2)cs1
InChIInChI=1S/C21H21FN4O3S/c1-13-23-18(12-30-13)19-10-14(11-29-19)20(27)26-8-6-17(7-9-26)25-21(28)24-16-4-2-15(22)3-5-16/h2-5,10-12,17H,6-9H2,1H3,(H2,24,25,28)
InChIKeyCDVCHKBVPBOIJG-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.28
Rot. Bonds4

About 1-(4-fluorophenyl)-3-[1-[5-(2-methyl-1,3-thiazol-4-yl)furan-3-carbonyl]piperidin-4-yl]urea

1-(4-fluorophenyl)-3-[1-[5-(2-methyl-1,3-thiazol-4-yl)furan-3-carbonyl]piperidin-4-yl]urea (PubChem CID 86882769) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[1-[5-(2-methyl-1,3-thiazol-4-yl)furan-3-carbonyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[1-[5-(2-methyl-1,3-thiazol-4-yl)furan-3-carbonyl]piperidin-4-yl]urea
PubChem CID86882769
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC Name1-(4-fluorophenyl)-3-[1-[5-(2-methyl-1,3-thiazol-4-yl)furan-3-carbonyl]piperidin-4-yl]urea
SMILESCc1nc(-c2cc(C(=O)N3CCC(NC(=O)Nc4ccc(F)cc4)CC3)co2)cs1
InChIInChI=1S/C21H21FN4O3S/c1-13-23-18(12-30-13)19-10-14(11-29-19)20(27)26-8-6-17(7-9-26)25-21(28)24-16-4-2-15(22)3-5-16/h2-5,10-12,17H,6-9H2,1H3,(H2,24,25,28)
InChIKeyCDVCHKBVPBOIJG-UHFFFAOYSA-N
XLogP4.28
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[1-[5-(2-methyl-1,3-thiazol-4-yl)furan-3-carbonyl]piperidin-4-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[1-[5-(2-methyl-1,3-thiazol-4-yl)furan-3-carbonyl]piperidin-4-yl]urea (CID 86882769) is 1-(4-fluorophenyl)-3-[1-[5-(2-methyl-1,3-thiazol-4-yl)furan-3-carbonyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[1-[5-(2-methyl-1,3-thiazol-4-yl)furan-3-carbonyl]piperidin-4-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[1-[5-(2-methyl-1,3-thiazol-4-yl)furan-3-carbonyl]piperidin-4-yl]urea is Cc1nc(-c2cc(C(=O)N3CCC(NC(=O)Nc4ccc(F)cc4)CC3)co2)cs1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[1-[5-(2-methyl-1,3-thiazol-4-yl)furan-3-carbonyl]piperidin-4-yl]urea?
The InChIKey is CDVCHKBVPBOIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c1-13-23-18(12-30-13)19-10-14(11-29-19)20(27)26-8-6-17(7-9-26)25-21(28)24-16-4-2-15(22)3-5-16/h2-5,10-12,17H,6-9H2,1H3,(H2,24,25,28).
What are the key properties of 1-(4-fluorophenyl)-3-[1-[5-(2-methyl-1,3-thiazol-4-yl)furan-3-carbonyl]piperidin-4-yl]urea?
1-(4-fluorophenyl)-3-[1-[5-(2-methyl-1,3-thiazol-4-yl)furan-3-carbonyl]piperidin-4-yl]urea has a molecular weight of 428.49 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[1-[5-(2-methyl-1,3-thiazol-4-yl)furan-3-carbonyl]piperidin-4-yl]urea is sourced from PubChem (CID 86882769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).