(2S)-2-[(4-chlorophenyl)carbamothioylamino]-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]propanamide

C23H27Cl3N4OS — CID 3006343

IUPAC(2S)-2-[(4-chlorophenyl)carbamothioylamino]-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]propanamide
SMILESC[C@H](NC(=S)Nc1ccc(Cl)cc1)C(=O)NCC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C23H27Cl3N4OS/c1-15(28-23(32)29-19-5-3-18(24)4-6-19)22(31)27-13-16-8-10-30(11-9-16)14-17-2-7-20(25)21(26)12-17/h2-7,12,15-16H,8-11,13-14H2,1H3,(H,27,31)(H2,28,29,32)/t15-/m0/s1
InChIKeyDZYWEERGOWMWLG-HNNXBMFYSA-N
MW513.92 g/mol
LogP5.35
Rot. Bonds7

About (2S)-2-[(4-chlorophenyl)carbamothioylamino]-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]propanamide

(2S)-2-[(4-chlorophenyl)carbamothioylamino]-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]propanamide (PubChem CID 3006343) has the molecular formula C23H27Cl3N4OS and a molecular weight of 513.92 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)carbamothioylamino]-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-chlorophenyl)carbamothioylamino]-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]propanamide
PubChem CID3006343
Molecular FormulaC23H27Cl3N4OS
Molecular Weight513.92 g/mol
Exact Mass512.10
IUPAC Name(2S)-2-[(4-chlorophenyl)carbamothioylamino]-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]propanamide
SMILESC[C@H](NC(=S)Nc1ccc(Cl)cc1)C(=O)NCC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C23H27Cl3N4OS/c1-15(28-23(32)29-19-5-3-18(24)4-6-19)22(31)27-13-16-8-10-30(11-9-16)14-17-2-7-20(25)21(26)12-17/h2-7,12,15-16H,8-11,13-14H2,1H3,(H,27,31)(H2,28,29,32)/t15-/m0/s1
InChIKeyDZYWEERGOWMWLG-HNNXBMFYSA-N
XLogP5.35
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.92
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]benzamide
CID 508768
N-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]phenyl]acetamide
CID 46089334
N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 508771
N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-3-(dimethylamino)benzamide
CID 508774
1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-ethylphenyl)urea
CID 23609169
3,4-dichloro-N-[(2S)-1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methylamino]-3-hydroxy-1-oxopropan-2-yl]benzamide
CID 509007
(2S)-2-amino-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-hydroxypropanamide
CID 69214587
1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(3,5-dimethylphenyl)urea
CID 22430442
2-amino-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-methoxypropanamide
CID 69216235
tert-butyl N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18426232
N-[(4-chlorophenyl)methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 43920957
1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-ethylphenyl)urea
CID 22430384

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)carbamothioylamino]-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]propanamide?
The IUPAC name of (2S)-2-[(4-chlorophenyl)carbamothioylamino]-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]propanamide (CID 3006343) is (2S)-2-[(4-chlorophenyl)carbamothioylamino]-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)carbamothioylamino]-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)carbamothioylamino]-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]propanamide is C[C@H](NC(=S)Nc1ccc(Cl)cc1)C(=O)NCC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)carbamothioylamino]-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]propanamide?
The InChIKey is DZYWEERGOWMWLG-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H27Cl3N4OS/c1-15(28-23(32)29-19-5-3-18(24)4-6-19)22(31)27-13-16-8-10-30(11-9-16)14-17-2-7-20(25)21(26)12-17/h2-7,12,15-16H,8-11,13-14H2,1H3,(H,27,31)(H2,28,29,32)/t15-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)carbamothioylamino]-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]propanamide?
(2S)-2-[(4-chlorophenyl)carbamothioylamino]-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]propanamide has a molecular weight of 513.92 g/mol, XLogP of 5.35, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorophenyl)carbamothioylamino]-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]propanamide is sourced from PubChem (CID 3006343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).