3-phenylmethoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide

C27H29N3O2S — CID 2223214

IUPAC3-phenylmethoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(CN2CCCCC2)cc1)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C27H29N3O2S/c31-26(23-10-7-11-25(18-23)32-20-22-8-3-1-4-9-22)29-27(33)28-24-14-12-21(13-15-24)19-30-16-5-2-6-17-30/h1,3-4,7-15,18H,2,5-6,16-17,19-20H2,(H2,28,29,31,33)
InChIKeyWUHLJBQFJMHKAO-UHFFFAOYSA-N
MW459.62 g/mol
LogP5.38
Rot. Bonds7

About 3-phenylmethoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide

3-phenylmethoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide (PubChem CID 2223214) has the molecular formula C27H29N3O2S and a molecular weight of 459.62 g/mol. Its IUPAC name is 3-phenylmethoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-phenylmethoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide
PubChem CID2223214
Molecular FormulaC27H29N3O2S
Molecular Weight459.62 g/mol
Exact Mass459.20
IUPAC Name3-phenylmethoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(CN2CCCCC2)cc1)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C27H29N3O2S/c31-26(23-10-7-11-25(18-23)32-20-22-8-3-1-4-9-22)29-27(33)28-24-14-12-21(13-15-24)19-30-16-5-2-6-17-30/h1,3-4,7-15,18H,2,5-6,16-17,19-20H2,(H2,28,29,31,33)
InChIKeyWUHLJBQFJMHKAO-UHFFFAOYSA-N
XLogP5.38
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenylmethoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-phenylmethoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide (CID 2223214) is 3-phenylmethoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-phenylmethoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-phenylmethoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(CN2CCCCC2)cc1)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of 3-phenylmethoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide?
The InChIKey is WUHLJBQFJMHKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2S/c31-26(23-10-7-11-25(18-23)32-20-22-8-3-1-4-9-22)29-27(33)28-24-14-12-21(13-15-24)19-30-16-5-2-6-17-30/h1,3-4,7-15,18H,2,5-6,16-17,19-20H2,(H2,28,29,31,33).
What are the key properties of 3-phenylmethoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide?
3-phenylmethoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide has a molecular weight of 459.62 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylmethoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 2223214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).