N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide

C27H29N3O2S — CID 26019281

IUPACN-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide
SMILESC[C@@H]1CCCCN1c1ccc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C27H29N3O2S/c1-20-7-5-6-18-30(20)24-14-12-23(13-15-24)28-27(33)29-26(31)22-10-16-25(17-11-22)32-19-21-8-3-2-4-9-21/h2-4,8-17,20H,5-7,18-19H2,1H3,(H2,28,29,31,33)/t20-/m1/s1
InChIKeyWBFRZHFOBYJLLJ-HXUWFJFHSA-N
MW459.62 g/mol
LogP5.77
Rot. Bonds6

About N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide

N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide (PubChem CID 26019281) has the molecular formula C27H29N3O2S and a molecular weight of 459.62 g/mol. Its IUPAC name is N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide
PubChem CID26019281
Molecular FormulaC27H29N3O2S
Molecular Weight459.62 g/mol
Exact Mass459.20
IUPAC NameN-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide
SMILESC[C@@H]1CCCCN1c1ccc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C27H29N3O2S/c1-20-7-5-6-18-30(20)24-14-12-23(13-15-24)28-27(33)29-26(31)22-10-16-25(17-11-22)32-19-21-8-3-2-4-9-21/h2-4,8-17,20H,5-7,18-19H2,1H3,(H2,28,29,31,33)/t20-/m1/s1
InChIKeyWBFRZHFOBYJLLJ-HXUWFJFHSA-N
XLogP5.77
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-iodo-N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 17116461
4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid
CID 19631523
3,4,5-triethoxy-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]benzamide
CID 26020558
methyl 4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoate
CID 22777389
4-phenyl-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4947562
4-phenylmethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 22779889
2-iodo-N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 17116463
N-[[4-(diethylamino)phenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 22779945
2-methyl-N-(4-phenylmethoxyphenyl)piperidine-1-carboxamide
CID 3853600
N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17318170
N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]butanamide
CID 40922060
2,2-dimethyl-N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]propanamide
CID 26012819

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide?
The IUPAC name of N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide (CID 26019281) is N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide.
What is the SMILES notation for N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide?
The canonical SMILES for N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide is C[C@@H]1CCCCN1c1ccc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide?
The InChIKey is WBFRZHFOBYJLLJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H29N3O2S/c1-20-7-5-6-18-30(20)24-14-12-23(13-15-24)28-27(33)29-26(31)22-10-16-25(17-11-22)32-19-21-8-3-2-4-9-21/h2-4,8-17,20H,5-7,18-19H2,1H3,(H2,28,29,31,33)/t20-/m1/s1.
What are the key properties of N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide?
N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide has a molecular weight of 459.62 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide is sourced from PubChem (CID 26019281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).