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

C23H24FN5O2S — CID 16897707

IUPAC1-[5-(4-benzylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea
SMILESCc1nc(NC(=O)Nc2ccc(F)cc2)sc1C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H24FN5O2S/c1-16-20(32-23(25-16)27-22(31)26-19-9-7-18(24)8-10-19)21(30)29-13-11-28(12-14-29)15-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H2,25,26,27,31)
InChIKeyVKPYMRXPPWHAAB-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.19
Rot. Bonds5

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

1-[5-(4-benzylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea (PubChem CID 16897707) has the molecular formula C23H24FN5O2S and a molecular weight of 453.54 g/mol. Its IUPAC name is 1-[5-(4-benzylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[5-(4-benzylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea
PubChem CID16897707
Molecular FormulaC23H24FN5O2S
Molecular Weight453.54 g/mol
Exact Mass453.16
IUPAC Name1-[5-(4-benzylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea
SMILESCc1nc(NC(=O)Nc2ccc(F)cc2)sc1C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H24FN5O2S/c1-16-20(32-23(25-16)27-22(31)26-19-9-7-18(24)8-10-19)21(30)29-13-11-28(12-14-29)15-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H2,25,26,27,31)
InChIKeyVKPYMRXPPWHAAB-UHFFFAOYSA-N
XLogP4.19
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylurea
CID 16897009
(4-ethylpiperazin-1-yl)-[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]methanone
CID 30142487
1-[5-(4-benzhydrylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylurea
CID 16897004
1-(4-chlorophenyl)-3-[5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]urea
CID 16897564
1-(4-chlorophenyl)-3-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]urea
CID 16897556
1-[5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylurea
CID 16897007
1-(4-chlorophenyl)-3-[5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]urea
CID 16897565
1-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylurea
CID 16897012
[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 30142399
1-[5-(4-acetylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea
CID 16897245
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 25478969
2-[(4-fluorophenyl)carbamoylamino]-4-methyl-N-(2-methylphenyl)-1,3-thiazole-5-carboxamide
CID 16897753

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-benzylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[5-(4-benzylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea (CID 16897707) is 1-[5-(4-benzylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[5-(4-benzylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[5-(4-benzylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea is Cc1nc(NC(=O)Nc2ccc(F)cc2)sc1C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[5-(4-benzylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea?
The InChIKey is VKPYMRXPPWHAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2S/c1-16-20(32-23(25-16)27-22(31)26-19-9-7-18(24)8-10-19)21(30)29-13-11-28(12-14-29)15-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H2,25,26,27,31).
What are the key properties of 1-[5-(4-benzylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea?
1-[5-(4-benzylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea has a molecular weight of 453.54 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-benzylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 16897707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).