(2S)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-phenylsulfanylpropanamide

C21H27N3OS — CID 95118203

IUPAC(2S)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-phenylsulfanylpropanamide
SMILESC[C@H](Sc1ccccc1)C(=O)NCc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C21H27N3OS/c1-17(26-20-6-4-3-5-7-20)21(25)22-16-18-8-10-19(11-9-18)24-14-12-23(2)13-15-24/h3-11,17H,12-16H2,1-2H3,(H,22,25)/t17-/m0/s1
InChIKeyDELJYFPVVAHZBZ-KRWDZBQOSA-N
MW369.53 g/mol
LogP3.24
Rot. Bonds6

About (2S)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-phenylsulfanylpropanamide

(2S)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-phenylsulfanylpropanamide (PubChem CID 95118203) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is (2S)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-phenylsulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-phenylsulfanylpropanamide
PubChem CID95118203
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC Name(2S)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-phenylsulfanylpropanamide
SMILESC[C@H](Sc1ccccc1)C(=O)NCc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C21H27N3OS/c1-17(26-20-6-4-3-5-7-20)21(25)22-16-18-8-10-19(11-9-18)24-14-12-23(2)13-15-24/h3-11,17H,12-16H2,1-2H3,(H,22,25)/t17-/m0/s1
InChIKeyDELJYFPVVAHZBZ-KRWDZBQOSA-N
XLogP3.24
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(4-methoxyphenyl)methyl]-2-phenylsulfanylpropanamide
CID 6543556
N-[(4-methoxyphenyl)methyl]-2-phenylsulfanylpropanamide
CID 2897100
(2S)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(N-methylsulfonylanilino)propanamide
CID 97267616
2-(2-methoxyphenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propanamide
CID 132657777
(2R)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-phenylsulfanylpropanamide
CID 42297885
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(4-piperidin-1-ylphenyl)methyl]propanamide
CID 30393573
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(4-morpholin-4-ylphenyl)methyl]propanamide
CID 99951185
(2S)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenyl-2-phenylsulfanylacetamide
CID 30857945
2-(4-fluorophenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propanamide
CID 56919529
(2R)-2-(2-methoxyphenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide
CID 99972794
(2S)-N-benzyl-2-(4-methoxyphenyl)sulfanylpropanamide
CID 8907417
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylbenzamide
CID 110405180

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-phenylsulfanylpropanamide?
The IUPAC name of (2S)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-phenylsulfanylpropanamide (CID 95118203) is (2S)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-phenylsulfanylpropanamide.
What is the SMILES notation for (2S)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-phenylsulfanylpropanamide?
The canonical SMILES for (2S)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-phenylsulfanylpropanamide is C[C@H](Sc1ccccc1)C(=O)NCc1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of (2S)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-phenylsulfanylpropanamide?
The InChIKey is DELJYFPVVAHZBZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27N3OS/c1-17(26-20-6-4-3-5-7-20)21(25)22-16-18-8-10-19(11-9-18)24-14-12-23(2)13-15-24/h3-11,17H,12-16H2,1-2H3,(H,22,25)/t17-/m0/s1.
What are the key properties of (2S)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-phenylsulfanylpropanamide?
(2S)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-phenylsulfanylpropanamide has a molecular weight of 369.53 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-phenylsulfanylpropanamide is sourced from PubChem (CID 95118203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).