N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylsulfanylbenzamide

C22H29N3OS — CID 56518359

IUPACN-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylsulfanylbenzamide
SMILESCC(C)Sc1ccc(C(=O)NCc2ccccc2N2CCN(C)CC2)cc1
InChIInChI=1S/C22H29N3OS/c1-17(2)27-20-10-8-18(9-11-20)22(26)23-16-19-6-4-5-7-21(19)25-14-12-24(3)13-15-25/h4-11,17H,12-16H2,1-3H3,(H,23,26)
InChIKeyMSXRQHLEAWBMLL-UHFFFAOYSA-N
MW383.56 g/mol
LogP3.87
Rot. Bonds6

About N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylsulfanylbenzamide

N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylsulfanylbenzamide (PubChem CID 56518359) has the molecular formula C22H29N3OS and a molecular weight of 383.56 g/mol. Its IUPAC name is N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylsulfanylbenzamide.

Molecular Properties

Compound NameN-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylsulfanylbenzamide
PubChem CID56518359
Molecular FormulaC22H29N3OS
Molecular Weight383.56 g/mol
Exact Mass383.20
IUPAC NameN-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylsulfanylbenzamide
SMILESCC(C)Sc1ccc(C(=O)NCc2ccccc2N2CCN(C)CC2)cc1
InChIInChI=1S/C22H29N3OS/c1-17(2)27-20-10-8-18(9-11-20)22(26)23-16-19-6-4-5-7-21(19)25-14-12-24(3)13-15-25/h4-11,17H,12-16H2,1-3H3,(H,23,26)
InChIKeyMSXRQHLEAWBMLL-UHFFFAOYSA-N
XLogP3.87
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-butoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
CID 56516937
4-cyclopentyloxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
CID 56518367
4-(4-hydroxyphenyl)sulfanyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pentanamide
CID 91042386
N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2,2-diphenylacetamide
CID 56518010
3-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 56523344
3-methoxy-4-[2-(methylamino)-2-oxoethoxy]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
CID 56517485
N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(2-methylpropyl)indole-3-carboxamide
CID 56523326
N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 56517039
5-bromo-2-chloro-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
CID 56518298
3-(dimethylsulfamoyl)-4,5-dimethyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
CID 56518291
1-(4-chlorophenyl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazole-4-carboxamide
CID 56518265
4-acetamido-N-[(2-morpholin-4-ylphenyl)methyl]benzamide
CID 47788856

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylsulfanylbenzamide?
The IUPAC name of N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylsulfanylbenzamide (CID 56518359) is N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylsulfanylbenzamide.
What is the SMILES notation for N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylsulfanylbenzamide?
The canonical SMILES for N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylsulfanylbenzamide is CC(C)Sc1ccc(C(=O)NCc2ccccc2N2CCN(C)CC2)cc1.
What is the InChIKey of N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylsulfanylbenzamide?
The InChIKey is MSXRQHLEAWBMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3OS/c1-17(2)27-20-10-8-18(9-11-20)22(26)23-16-19-6-4-5-7-21(19)25-14-12-24(3)13-15-25/h4-11,17H,12-16H2,1-3H3,(H,23,26).
What are the key properties of N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylsulfanylbenzamide?
N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylsulfanylbenzamide has a molecular weight of 383.56 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylsulfanylbenzamide is sourced from PubChem (CID 56518359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).