1-(3-fluorophenyl)-3-[4-[4-(6-methylthieno[2,3-d][1,2]oxazol-3-yl)piperidin-1-yl]butyl]urea

C22H27FN4O2S — CID 59121878

IUPAC1-(3-fluorophenyl)-3-[4-[4-(6-methylthieno[2,3-d][1,2]oxazol-3-yl)piperidin-1-yl]butyl]urea
SMILESCc1csc2c(C3CCN(CCCCNC(=O)Nc4cccc(F)c4)CC3)noc12
InChIInChI=1S/C22H27FN4O2S/c1-15-14-30-21-19(26-29-20(15)21)16-7-11-27(12-8-16)10-3-2-9-24-22(28)25-18-6-4-5-17(23)13-18/h4-6,13-14,16H,2-3,7-12H2,1H3,(H2,24,25,28)
InChIKeyOTVQALAVRVLCCF-UHFFFAOYSA-N
MW430.55 g/mol
LogP5.12
Rot. Bonds7

About 1-(3-fluorophenyl)-3-[4-[4-(6-methylthieno[2,3-d][1,2]oxazol-3-yl)piperidin-1-yl]butyl]urea

1-(3-fluorophenyl)-3-[4-[4-(6-methylthieno[2,3-d][1,2]oxazol-3-yl)piperidin-1-yl]butyl]urea (PubChem CID 59121878) has the molecular formula C22H27FN4O2S and a molecular weight of 430.55 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[4-[4-(6-methylthieno[2,3-d][1,2]oxazol-3-yl)piperidin-1-yl]butyl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[4-[4-(6-methylthieno[2,3-d][1,2]oxazol-3-yl)piperidin-1-yl]butyl]urea
PubChem CID59121878
Molecular FormulaC22H27FN4O2S
Molecular Weight430.55 g/mol
Exact Mass430.18
IUPAC Name1-(3-fluorophenyl)-3-[4-[4-(6-methylthieno[2,3-d][1,2]oxazol-3-yl)piperidin-1-yl]butyl]urea
SMILESCc1csc2c(C3CCN(CCCCNC(=O)Nc4cccc(F)c4)CC3)noc12
InChIInChI=1S/C22H27FN4O2S/c1-15-14-30-21-19(26-29-20(15)21)16-7-11-27(12-8-16)10-3-2-9-24-22(28)25-18-6-4-5-17(23)13-18/h4-6,13-14,16H,2-3,7-12H2,1H3,(H2,24,25,28)
InChIKeyOTVQALAVRVLCCF-UHFFFAOYSA-N
XLogP5.12
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-acetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393282
1-[4-(4-methylpiperidin-1-yl)butyl]-3-[3-(oxan-2-ylmethoxymethyl)phenyl]urea
CID 55820598
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3-fluorophenyl)urea
CID 55696768
1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-[(2R,5R,6R)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea
CID 54642794
1-(3,4-dichlorophenyl)-3-[3-(4-phenylpiperidin-1-yl)propyl]urea
CID 110173334
1-[1-(2-aminoethyl)piperidin-4-yl]-3-(3-fluorophenyl)urea
CID 63631483
ethyl 7-[(3-fluorophenyl)carbamoylamino]heptanoate
CID 52658487
1-(3-fluorophenyl)-3-[[1-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]piperidin-3-yl]methyl]urea
CID 56503164
N-[4-[3-(3-fluoroanilino)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]butyl]acetamide
CID 95813244
1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(3-methoxyphenyl)urea
CID 59121849
1-(3-chlorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea
CID 59121884
N-(3-fluorophenyl)-3-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)propanamide
CID 146082874

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[4-[4-(6-methylthieno[2,3-d][1,2]oxazol-3-yl)piperidin-1-yl]butyl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[4-[4-(6-methylthieno[2,3-d][1,2]oxazol-3-yl)piperidin-1-yl]butyl]urea (CID 59121878) is 1-(3-fluorophenyl)-3-[4-[4-(6-methylthieno[2,3-d][1,2]oxazol-3-yl)piperidin-1-yl]butyl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[4-[4-(6-methylthieno[2,3-d][1,2]oxazol-3-yl)piperidin-1-yl]butyl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[4-[4-(6-methylthieno[2,3-d][1,2]oxazol-3-yl)piperidin-1-yl]butyl]urea is Cc1csc2c(C3CCN(CCCCNC(=O)Nc4cccc(F)c4)CC3)noc12.
What is the InChIKey of 1-(3-fluorophenyl)-3-[4-[4-(6-methylthieno[2,3-d][1,2]oxazol-3-yl)piperidin-1-yl]butyl]urea?
The InChIKey is OTVQALAVRVLCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2S/c1-15-14-30-21-19(26-29-20(15)21)16-7-11-27(12-8-16)10-3-2-9-24-22(28)25-18-6-4-5-17(23)13-18/h4-6,13-14,16H,2-3,7-12H2,1H3,(H2,24,25,28).
What are the key properties of 1-(3-fluorophenyl)-3-[4-[4-(6-methylthieno[2,3-d][1,2]oxazol-3-yl)piperidin-1-yl]butyl]urea?
1-(3-fluorophenyl)-3-[4-[4-(6-methylthieno[2,3-d][1,2]oxazol-3-yl)piperidin-1-yl]butyl]urea has a molecular weight of 430.55 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[4-[4-(6-methylthieno[2,3-d][1,2]oxazol-3-yl)piperidin-1-yl]butyl]urea is sourced from PubChem (CID 59121878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).