1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-oxo-2-[5-(piperidin-4-ylmethyl)-2-pyridinyl]ethyl]phenyl]urea

C27H33N5O3 — CID 146722716

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-oxo-2-[5-(piperidin-4-ylmethyl)-2-pyridinyl]ethyl]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(CC(=O)c3ccc(CC4CCNCC4)cn3)cc2)no1
InChIInChI=1S/C27H33N5O3/c1-27(2,3)24-16-25(32-35-24)31-26(34)30-21-7-4-18(5-8-21)15-23(33)22-9-6-20(17-29-22)14-19-10-12-28-13-11-19/h4-9,16-17,19,28H,10-15H2,1-3H3,(H2,30,31,32,34)
InChIKeyRFHJDNNZFBMSSR-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.98
Rot. Bonds7

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-oxo-2-[5-(piperidin-4-ylmethyl)-2-pyridinyl]ethyl]phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-oxo-2-[5-(piperidin-4-ylmethyl)-2-pyridinyl]ethyl]phenyl]urea (PubChem CID 146722716) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-oxo-2-[5-(piperidin-4-ylmethyl)-2-pyridinyl]ethyl]phenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-oxo-2-[5-(piperidin-4-ylmethyl)-2-pyridinyl]ethyl]phenyl]urea
PubChem CID146722716
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-oxo-2-[5-(piperidin-4-ylmethyl)-2-pyridinyl]ethyl]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(CC(=O)c3ccc(CC4CCNCC4)cn3)cc2)no1
InChIInChI=1S/C27H33N5O3/c1-27(2,3)24-16-25(32-35-24)31-26(34)30-21-7-4-18(5-8-21)15-23(33)22-9-6-20(17-29-22)14-19-10-12-28-13-11-19/h4-9,16-17,19,28H,10-15H2,1-3H3,(H2,30,31,32,34)
InChIKeyRFHJDNNZFBMSSR-UHFFFAOYSA-N
XLogP4.98
TPSA109.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-oxo-2-[5-(piperidin-4-ylmethyl)-2-pyridinyl]ethyl]phenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-oxo-2-[5-(piperidin-4-ylmethyl)-2-pyridinyl]ethyl]phenyl]urea (CID 146722716) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-oxo-2-[5-(piperidin-4-ylmethyl)-2-pyridinyl]ethyl]phenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-oxo-2-[5-(piperidin-4-ylmethyl)-2-pyridinyl]ethyl]phenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-oxo-2-[5-(piperidin-4-ylmethyl)-2-pyridinyl]ethyl]phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(CC(=O)c3ccc(CC4CCNCC4)cn3)cc2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-oxo-2-[5-(piperidin-4-ylmethyl)-2-pyridinyl]ethyl]phenyl]urea?
The InChIKey is RFHJDNNZFBMSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-27(2,3)24-16-25(32-35-24)31-26(34)30-21-7-4-18(5-8-21)15-23(33)22-9-6-20(17-29-22)14-19-10-12-28-13-11-19/h4-9,16-17,19,28H,10-15H2,1-3H3,(H2,30,31,32,34).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-oxo-2-[5-(piperidin-4-ylmethyl)-2-pyridinyl]ethyl]phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-oxo-2-[5-(piperidin-4-ylmethyl)-2-pyridinyl]ethyl]phenyl]urea has a molecular weight of 475.59 g/mol, XLogP of 4.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-oxo-2-[5-(piperidin-4-ylmethyl)-2-pyridinyl]ethyl]phenyl]urea is sourced from PubChem (CID 146722716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).