1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]urea

C21H23FN4O2 — CID 121109534

IUPAC1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]urea
SMILESO=C(NCc1ccc(F)cc1)NCC1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C21H23FN4O2/c22-17-7-5-15(6-8-17)13-23-20(27)24-14-16-9-11-26(12-10-16)21-25-18-3-1-2-4-19(18)28-21/h1-8,16H,9-14H2,(H2,23,24,27)
InChIKeyBYRXAGULSCWWBX-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.68
Rot. Bonds5

About 1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]urea

1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]urea (PubChem CID 121109534) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]urea
PubChem CID121109534
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]urea
SMILESO=C(NCc1ccc(F)cc1)NCC1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C21H23FN4O2/c22-17-7-5-15(6-8-17)13-23-20(27)24-14-16-9-11-26(12-10-16)21-25-18-3-1-2-4-19(18)28-21/h1-8,16H,9-14H2,(H2,23,24,27)
InChIKeyBYRXAGULSCWWBX-UHFFFAOYSA-N
XLogP3.68
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]urea with MolForge

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Related Compounds

1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-benzylurea
CID 121109523
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-[(4-chlorophenyl)methyl]oxamide
CID 121108011
1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-propan-2-ylurea
CID 121109518
1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 100676870
(2R)-1-(1,3-benzoxazol-2-yl)-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 97427865
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]butanamide
CID 121109371
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-2-chlorobenzamide
CID 121109413
1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dichlorophenyl)urea
CID 121109546
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-(2-methylpropyl)oxamide
CID 121107967
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3,5-dichlorobenzamide
CID 121109471
1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(cyclopropylmethyl)piperidine-3-carboxamide
CID 45181110
tert-butyl N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methyl]carbamate
CID 71632456

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]urea (CID 121109534) is 1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]urea is O=C(NCc1ccc(F)cc1)NCC1CCN(c2nc3ccccc3o2)CC1.
What is the InChIKey of 1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is BYRXAGULSCWWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2/c22-17-7-5-15(6-8-17)13-23-20(27)24-14-16-9-11-26(12-10-16)21-25-18-3-1-2-4-19(18)28-21/h1-8,16H,9-14H2,(H2,23,24,27).
What are the key properties of 1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]urea?
1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 382.44 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 121109534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).