1-(1-benzylpiperidin-4-yl)-3-(1-phenyl-3-sulfanylpropan-2-yl)urea

C22H29N3OS — CID 22905498

IUPAC1-(1-benzylpiperidin-4-yl)-3-(1-phenyl-3-sulfanylpropan-2-yl)urea
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)NC(CS)Cc1ccccc1
InChIInChI=1S/C22H29N3OS/c26-22(24-21(17-27)15-18-7-3-1-4-8-18)23-20-11-13-25(14-12-20)16-19-9-5-2-6-10-19/h1-10,20-21,27H,11-17H2,(H2,23,24,26)
InChIKeyDWARBIPMZNZBJR-UHFFFAOYSA-N
MW383.56 g/mol
LogP3.49
Rot. Bonds7

About 1-(1-benzylpiperidin-4-yl)-3-(1-phenyl-3-sulfanylpropan-2-yl)urea

1-(1-benzylpiperidin-4-yl)-3-(1-phenyl-3-sulfanylpropan-2-yl)urea (PubChem CID 22905498) has the molecular formula C22H29N3OS and a molecular weight of 383.56 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-(1-phenyl-3-sulfanylpropan-2-yl)urea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-(1-phenyl-3-sulfanylpropan-2-yl)urea
PubChem CID22905498
Molecular FormulaC22H29N3OS
Molecular Weight383.56 g/mol
Exact Mass383.20
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-(1-phenyl-3-sulfanylpropan-2-yl)urea
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)NC(CS)Cc1ccccc1
InChIInChI=1S/C22H29N3OS/c26-22(24-21(17-27)15-18-7-3-1-4-8-18)23-20-11-13-25(14-12-20)16-19-9-5-2-6-10-19/h1-10,20-21,27H,11-17H2,(H2,23,24,26)
InChIKeyDWARBIPMZNZBJR-UHFFFAOYSA-N
XLogP3.49
TPSA44.37 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylbutanoic acid
CID 945258
2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoic acid
CID 5192686
4-[(1-benzylpiperidin-4-yl)amino]-5-phenylpentanoic acid
CID 122046074
1-(1-tert-butylpiperidin-4-yl)-3-(1-hydroxy-3-phenylpropan-2-yl)urea
CID 110900882
methyl (2S,3R)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoate
CID 7529321
(2S)-2-amino-N-(1-benzylpiperidin-4-yl)propanamide
CID 770488
(2R)-N-(1-benzylpiperidin-4-yl)-2-hydroxy-2-phenylacetamide
CID 118541642
1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-(1-hydroxy-3-phenylpropan-2-yl)urea
CID 111508924
1-(1-benzylpiperidin-4-yl)-3-[(1S)-1-[4-(phenylcarbamoylamino)phenyl]ethyl]urea
CID 51726136
1-(1-benzylpiperidin-4-yl)-3-(cyclopentylmethyl)urea
CID 38887235
1-(1-benzylpiperidin-4-yl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 42695642
N'-(1-benzylpiperidin-4-yl)butanediamide
CID 151114474

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-(1-phenyl-3-sulfanylpropan-2-yl)urea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-(1-phenyl-3-sulfanylpropan-2-yl)urea (CID 22905498) is 1-(1-benzylpiperidin-4-yl)-3-(1-phenyl-3-sulfanylpropan-2-yl)urea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-(1-phenyl-3-sulfanylpropan-2-yl)urea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-(1-phenyl-3-sulfanylpropan-2-yl)urea is O=C(NC1CCN(Cc2ccccc2)CC1)NC(CS)Cc1ccccc1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-(1-phenyl-3-sulfanylpropan-2-yl)urea?
The InChIKey is DWARBIPMZNZBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3OS/c26-22(24-21(17-27)15-18-7-3-1-4-8-18)23-20-11-13-25(14-12-20)16-19-9-5-2-6-10-19/h1-10,20-21,27H,11-17H2,(H2,23,24,26).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-(1-phenyl-3-sulfanylpropan-2-yl)urea?
1-(1-benzylpiperidin-4-yl)-3-(1-phenyl-3-sulfanylpropan-2-yl)urea has a molecular weight of 383.56 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-(1-phenyl-3-sulfanylpropan-2-yl)urea is sourced from PubChem (CID 22905498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).