1-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylurea

C22H22FN5O2S — CID 16897009

IUPAC1-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylurea
SMILESCc1nc(NC(=O)Nc2ccccc2)sc1C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H22FN5O2S/c1-15-19(31-22(24-15)26-21(30)25-17-5-3-2-4-6-17)20(29)28-13-11-27(12-14-28)18-9-7-16(23)8-10-18/h2-10H,11-14H2,1H3,(H2,24,25,26,30)
InChIKeyQEHCYXKCQOTJCB-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.20
Rot. Bonds4

About 1-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylurea

1-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylurea (PubChem CID 16897009) has the molecular formula C22H22FN5O2S and a molecular weight of 439.52 g/mol. Its IUPAC name is 1-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylurea
PubChem CID16897009
Molecular FormulaC22H22FN5O2S
Molecular Weight439.52 g/mol
Exact Mass439.15
IUPAC Name1-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylurea
SMILESCc1nc(NC(=O)Nc2ccccc2)sc1C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H22FN5O2S/c1-15-19(31-22(24-15)26-21(30)25-17-5-3-2-4-6-17)20(29)28-13-11-27(12-14-28)18-9-7-16(23)8-10-18/h2-10H,11-14H2,1H3,(H2,24,25,26,30)
InChIKeyQEHCYXKCQOTJCB-UHFFFAOYSA-N
XLogP4.20
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylurea
CID 16897007
1-[5-(4-benzylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea
CID 16897707
1-[5-(4-benzhydrylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylurea
CID 16897004
1-(4-chlorophenyl)-3-[5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]urea
CID 16897565
1-(4-chlorophenyl)-3-[5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]urea
CID 16897564
1-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylurea
CID 16897012
1-[5-(4-acetylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea
CID 16897245
N-[5-[4-(4-acetylphenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide
CID 16944610
1-(3-methylphenyl)-3-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]urea
CID 16897133
1-(4-chlorophenyl)-3-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]urea
CID 16897556
1-(3-chlorophenyl)-3-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]urea
CID 16897412
[4-(4-fluorophenyl)piperazin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
CID 60599375

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylurea?
The IUPAC name of 1-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylurea (CID 16897009) is 1-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylurea?
The canonical SMILES for 1-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylurea is Cc1nc(NC(=O)Nc2ccccc2)sc1C(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylurea?
The InChIKey is QEHCYXKCQOTJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2S/c1-15-19(31-22(24-15)26-21(30)25-17-5-3-2-4-6-17)20(29)28-13-11-27(12-14-28)18-9-7-16(23)8-10-18/h2-10H,11-14H2,1H3,(H2,24,25,26,30).
What are the key properties of 1-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylurea?
1-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylurea has a molecular weight of 439.52 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylurea is sourced from PubChem (CID 16897009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).