N-[[(2S)-oxolan-2-yl]methyl]-4-(3-phenylpropanoylcarbamothioylamino)benzamide

C22H25N3O3S — CID 7484812

IUPACN-[[(2S)-oxolan-2-yl]methyl]-4-(3-phenylpropanoylcarbamothioylamino)benzamide
SMILESO=C(CCc1ccccc1)NC(=S)Nc1ccc(C(=O)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C22H25N3O3S/c26-20(13-8-16-5-2-1-3-6-16)25-22(29)24-18-11-9-17(10-12-18)21(27)23-15-19-7-4-14-28-19/h1-3,5-6,9-12,19H,4,7-8,13-15H2,(H,23,27)(H2,24,25,26,29)/t19-/m0/s1
InChIKeyBRMKKWJVDVVWHA-IBGZPJMESA-N
MW411.53 g/mol
LogP3.04
Rot. Bonds7

About N-[[(2S)-oxolan-2-yl]methyl]-4-(3-phenylpropanoylcarbamothioylamino)benzamide

N-[[(2S)-oxolan-2-yl]methyl]-4-(3-phenylpropanoylcarbamothioylamino)benzamide (PubChem CID 7484812) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[[(2S)-oxolan-2-yl]methyl]-4-(3-phenylpropanoylcarbamothioylamino)benzamide.

Molecular Properties

Compound NameN-[[(2S)-oxolan-2-yl]methyl]-4-(3-phenylpropanoylcarbamothioylamino)benzamide
PubChem CID7484812
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-[[(2S)-oxolan-2-yl]methyl]-4-(3-phenylpropanoylcarbamothioylamino)benzamide
SMILESO=C(CCc1ccccc1)NC(=S)Nc1ccc(C(=O)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C22H25N3O3S/c26-20(13-8-16-5-2-1-3-6-16)25-22(29)24-18-11-9-17(10-12-18)21(27)23-15-19-7-4-14-28-19/h1-3,5-6,9-12,19H,4,7-8,13-15H2,(H,23,27)(H2,24,25,26,29)/t19-/m0/s1
InChIKeyBRMKKWJVDVVWHA-IBGZPJMESA-N
XLogP3.04
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[(2S)-oxolan-2-yl]methyl]-4-(3-phenylpropanoylcarbamothioylamino)benzamide 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-(acetylcarbamothioylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 42427582
4-[3-(4-aminophenyl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 54795337
propyl 4-oxo-4-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 17205975
N-[[(2R)-oxolan-2-yl]methyl]-4-(phenylcarbamoylamino)benzamide
CID 42427521
5-bromo-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17205947
3-(benzoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 42427579
4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]benzoic acid
CID 1133426
N-(oxolan-2-ylmethyl)-2-[(2-phenylacetyl)carbamothioylamino]benzamide
CID 4935553
4-(butanoylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 1292661
3-phenyl-N-[4-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17233671
methyl N-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]carbamate
CID 713163
methyl 4-oxo-4-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]anilino]butanoate
CID 42580218

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-oxolan-2-yl]methyl]-4-(3-phenylpropanoylcarbamothioylamino)benzamide?
The IUPAC name of N-[[(2S)-oxolan-2-yl]methyl]-4-(3-phenylpropanoylcarbamothioylamino)benzamide (CID 7484812) is N-[[(2S)-oxolan-2-yl]methyl]-4-(3-phenylpropanoylcarbamothioylamino)benzamide.
What is the SMILES notation for N-[[(2S)-oxolan-2-yl]methyl]-4-(3-phenylpropanoylcarbamothioylamino)benzamide?
The canonical SMILES for N-[[(2S)-oxolan-2-yl]methyl]-4-(3-phenylpropanoylcarbamothioylamino)benzamide is O=C(CCc1ccccc1)NC(=S)Nc1ccc(C(=O)NC[C@@H]2CCCO2)cc1.
What is the InChIKey of N-[[(2S)-oxolan-2-yl]methyl]-4-(3-phenylpropanoylcarbamothioylamino)benzamide?
The InChIKey is BRMKKWJVDVVWHA-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25N3O3S/c26-20(13-8-16-5-2-1-3-6-16)25-22(29)24-18-11-9-17(10-12-18)21(27)23-15-19-7-4-14-28-19/h1-3,5-6,9-12,19H,4,7-8,13-15H2,(H,23,27)(H2,24,25,26,29)/t19-/m0/s1.
What are the key properties of N-[[(2S)-oxolan-2-yl]methyl]-4-(3-phenylpropanoylcarbamothioylamino)benzamide?
N-[[(2S)-oxolan-2-yl]methyl]-4-(3-phenylpropanoylcarbamothioylamino)benzamide has a molecular weight of 411.53 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-oxolan-2-yl]methyl]-4-(3-phenylpropanoylcarbamothioylamino)benzamide is sourced from PubChem (CID 7484812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).