(2S)-2-(4-methylphenyl)sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide

C22H28N2OS — CID 92804145

IUPAC(2S)-2-(4-methylphenyl)sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
SMILESCc1ccc(S[C@@H](C)C(=O)NCc2ccccc2CN2CCCC2)cc1
InChIInChI=1S/C22H28N2OS/c1-17-9-11-21(12-10-17)26-18(2)22(25)23-15-19-7-3-4-8-20(19)16-24-13-5-6-14-24/h3-4,7-12,18H,5-6,13-16H2,1-2H3,(H,23,25)/t18-/m0/s1
InChIKeyHJDMOPGXJVIHOO-SFHVURJKSA-N
MW368.55 g/mol
LogP4.39
Rot. Bonds7

About (2S)-2-(4-methylphenyl)sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide

(2S)-2-(4-methylphenyl)sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide (PubChem CID 92804145) has the molecular formula C22H28N2OS and a molecular weight of 368.55 g/mol. Its IUPAC name is (2S)-2-(4-methylphenyl)sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-methylphenyl)sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
PubChem CID92804145
Molecular FormulaC22H28N2OS
Molecular Weight368.55 g/mol
Exact Mass368.19
IUPAC Name(2S)-2-(4-methylphenyl)sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
SMILESCc1ccc(S[C@@H](C)C(=O)NCc2ccccc2CN2CCCC2)cc1
InChIInChI=1S/C22H28N2OS/c1-17-9-11-21(12-10-17)26-18(2)22(25)23-15-19-7-3-4-8-20(19)16-24-13-5-6-14-24/h3-4,7-12,18H,5-6,13-16H2,1-2H3,(H,23,25)/t18-/m0/s1
InChIKeyHJDMOPGXJVIHOO-SFHVURJKSA-N
XLogP4.39
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 120502633
2-(4-methylphenyl)sulfanyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 133206073
2-(4-methylphenyl)sulfanyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 133190400
(2R)-N-[(2-chlorophenyl)methyl]-2-(4-chlorophenyl)sulfanylpropanamide
CID 26294215
(2S)-2-amino-3,3-dimethyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 119836532
2-phenoxy-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 51237843
2-phenylsulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 9143003
2-phenylsulfanyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide
CID 46684646
2-methylsulfanyl-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide
CID 55691045
4-(4-methylphenoxy)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 31644615
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 17441908
(2S)-2-(4-methylphenyl)sulfanyl-N-[(2S)-2-phenylpropyl]propanamide
CID 39758716

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methylphenyl)sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
The IUPAC name of (2S)-2-(4-methylphenyl)sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide (CID 92804145) is (2S)-2-(4-methylphenyl)sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide.
What is the SMILES notation for (2S)-2-(4-methylphenyl)sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
The canonical SMILES for (2S)-2-(4-methylphenyl)sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide is Cc1ccc(S[C@@H](C)C(=O)NCc2ccccc2CN2CCCC2)cc1.
What is the InChIKey of (2S)-2-(4-methylphenyl)sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
The InChIKey is HJDMOPGXJVIHOO-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N2OS/c1-17-9-11-21(12-10-17)26-18(2)22(25)23-15-19-7-3-4-8-20(19)16-24-13-5-6-14-24/h3-4,7-12,18H,5-6,13-16H2,1-2H3,(H,23,25)/t18-/m0/s1.
What are the key properties of (2S)-2-(4-methylphenyl)sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
(2S)-2-(4-methylphenyl)sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide has a molecular weight of 368.55 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methylphenyl)sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 92804145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).