2-methylsulfanyl-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide

C22H29N3OS — CID 55691045

IUPAC2-methylsulfanyl-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide
SMILESCSC(C)C(=O)NCc1ccccc1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H29N3OS/c1-18(27-2)22(26)23-16-19-8-6-7-9-20(19)17-24-12-14-25(15-13-24)21-10-4-3-5-11-21/h3-11,18H,12-17H2,1-2H3,(H,23,26)
InChIKeyXSAVLNCWNWCPMV-UHFFFAOYSA-N
MW383.56 g/mol
LogP3.38
Rot. Bonds7

About 2-methylsulfanyl-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide

2-methylsulfanyl-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide (PubChem CID 55691045) has the molecular formula C22H29N3OS and a molecular weight of 383.56 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide
PubChem CID55691045
Molecular FormulaC22H29N3OS
Molecular Weight383.56 g/mol
Exact Mass383.20
IUPAC Name2-methylsulfanyl-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide
SMILESCSC(C)C(=O)NCc1ccccc1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H29N3OS/c1-18(27-2)22(26)23-16-19-8-6-7-9-20(19)17-24-12-14-25(15-13-24)21-10-4-3-5-11-21/h3-11,18H,12-17H2,1-2H3,(H,23,26)
InChIKeyXSAVLNCWNWCPMV-UHFFFAOYSA-N
XLogP3.38
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide;trihydrochloride
CID 119902129
N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]pyridine-2-carboxamide
CID 39173441
2-(4-methoxyphenoxy)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]acetamide
CID 36554280
2-(difluoromethoxy)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]benzamide
CID 39172415
(2S)-2-(4-methylphenyl)sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 92804145
(3R)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]oxolane-3-carboxamide
CID 52507274
2-chloro-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 43346970
4-(5-methylpyrazol-1-yl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]benzamide
CID 39172813
2-methyl-5-methylsulfonyl-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]benzamide
CID 36551850
5-acetamido-2-fluoro-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]benzamide
CID 60567676
3-amino-2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 120502633
2-methyl-3-(methylamino)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 119834774

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide?
The IUPAC name of 2-methylsulfanyl-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide (CID 55691045) is 2-methylsulfanyl-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide.
What is the SMILES notation for 2-methylsulfanyl-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide?
The canonical SMILES for 2-methylsulfanyl-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide is CSC(C)C(=O)NCc1ccccc1CN1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-methylsulfanyl-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide?
The InChIKey is XSAVLNCWNWCPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3OS/c1-18(27-2)22(26)23-16-19-8-6-7-9-20(19)17-24-12-14-25(15-13-24)21-10-4-3-5-11-21/h3-11,18H,12-17H2,1-2H3,(H,23,26).
What are the key properties of 2-methylsulfanyl-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide?
2-methylsulfanyl-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide has a molecular weight of 383.56 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide is sourced from PubChem (CID 55691045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).