N-[1-[2-[4-(methanethioylamino)phenyl]ethyl]piperidin-4-yl]-N-phenylpropanamide

C23H29N3OS — CID 154953055

IUPACN-[1-[2-[4-(methanethioylamino)phenyl]ethyl]piperidin-4-yl]-N-phenylpropanamide
SMILESCCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(NC=S)cc2)CC1
InChIInChI=1S/C23H29N3OS/c1-2-23(27)26(21-6-4-3-5-7-21)22-13-16-25(17-14-22)15-12-19-8-10-20(11-9-19)24-18-28/h3-11,18,22H,2,12-17H2,1H3,(H,24,28)
InChIKeyWWRQQAGITIZCMN-UHFFFAOYSA-N
MW395.57 g/mol
LogP4.51
Rot. Bonds8

About N-[1-[2-[4-(methanethioylamino)phenyl]ethyl]piperidin-4-yl]-N-phenylpropanamide

N-[1-[2-[4-(methanethioylamino)phenyl]ethyl]piperidin-4-yl]-N-phenylpropanamide (PubChem CID 154953055) has the molecular formula C23H29N3OS and a molecular weight of 395.57 g/mol. Its IUPAC name is N-[1-[2-[4-(methanethioylamino)phenyl]ethyl]piperidin-4-yl]-N-phenylpropanamide.

Molecular Properties

Compound NameN-[1-[2-[4-(methanethioylamino)phenyl]ethyl]piperidin-4-yl]-N-phenylpropanamide
PubChem CID154953055
Molecular FormulaC23H29N3OS
Molecular Weight395.57 g/mol
Exact Mass395.20
IUPAC NameN-[1-[2-[4-(methanethioylamino)phenyl]ethyl]piperidin-4-yl]-N-phenylpropanamide
SMILESCCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(NC=S)cc2)CC1
InChIInChI=1S/C23H29N3OS/c1-2-23(27)26(21-6-4-3-5-7-21)22-13-16-25(17-14-22)15-12-19-8-10-20(11-9-19)24-18-28/h3-11,18,22H,2,12-17H2,1H3,(H,24,28)
InChIKeyWWRQQAGITIZCMN-UHFFFAOYSA-N
XLogP4.51
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 3345
ethane;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 160668171
but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 68613507
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide azide
CID 126650510
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide sulfate
CID 53341505
1,1-diethoxyethane;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 166758697
N-phenyl-N-[1-[2-[4-(3-tritylsulfanylpropylamino)phenyl]ethyl]piperidin-4-yl]propanamide
CID 166653706
(E)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)pyrrolidin-3-yl]propanamide
CID 6445104
2-oxo-2-phenylmethoxyacetic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 155024434
N-[1-[2-(3-aminophenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide
CID 25110126
N-(1-butylpiperidin-4-yl)-N-phenylpropanamide
CID 91753688
methyl 2-[[4-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]phenyl]carbamoylamino]acetate
CID 166732534

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-(methanethioylamino)phenyl]ethyl]piperidin-4-yl]-N-phenylpropanamide?
The IUPAC name of N-[1-[2-[4-(methanethioylamino)phenyl]ethyl]piperidin-4-yl]-N-phenylpropanamide (CID 154953055) is N-[1-[2-[4-(methanethioylamino)phenyl]ethyl]piperidin-4-yl]-N-phenylpropanamide.
What is the SMILES notation for N-[1-[2-[4-(methanethioylamino)phenyl]ethyl]piperidin-4-yl]-N-phenylpropanamide?
The canonical SMILES for N-[1-[2-[4-(methanethioylamino)phenyl]ethyl]piperidin-4-yl]-N-phenylpropanamide is CCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(NC=S)cc2)CC1.
What is the InChIKey of N-[1-[2-[4-(methanethioylamino)phenyl]ethyl]piperidin-4-yl]-N-phenylpropanamide?
The InChIKey is WWRQQAGITIZCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3OS/c1-2-23(27)26(21-6-4-3-5-7-21)22-13-16-25(17-14-22)15-12-19-8-10-20(11-9-19)24-18-28/h3-11,18,22H,2,12-17H2,1H3,(H,24,28).
What are the key properties of N-[1-[2-[4-(methanethioylamino)phenyl]ethyl]piperidin-4-yl]-N-phenylpropanamide?
N-[1-[2-[4-(methanethioylamino)phenyl]ethyl]piperidin-4-yl]-N-phenylpropanamide has a molecular weight of 395.57 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[4-(methanethioylamino)phenyl]ethyl]piperidin-4-yl]-N-phenylpropanamide is sourced from PubChem (CID 154953055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).