2-(4-methylphenyl)sulfanyl-N-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]propanamide

C20H31N3OS — CID 131919326

IUPAC2-(4-methylphenyl)sulfanyl-N-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]propanamide
SMILESCc1ccc(SC(C)C(=O)NCC2(CN3CCN(C)CC3)CC2)cc1
InChIInChI=1S/C20H31N3OS/c1-16-4-6-18(7-5-16)25-17(2)19(24)21-14-20(8-9-20)15-23-12-10-22(3)11-13-23/h4-7,17H,8-15H2,1-3H3,(H,21,24)
InChIKeyVNEYYHTXRDMDHE-UHFFFAOYSA-N
MW361.56 g/mol
LogP2.62
Rot. Bonds7

About 2-(4-methylphenyl)sulfanyl-N-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]propanamide

2-(4-methylphenyl)sulfanyl-N-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]propanamide (PubChem CID 131919326) has the molecular formula C20H31N3OS and a molecular weight of 361.56 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-N-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]propanamide.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-N-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]propanamide
PubChem CID131919326
Molecular FormulaC20H31N3OS
Molecular Weight361.56 g/mol
Exact Mass361.22
IUPAC Name2-(4-methylphenyl)sulfanyl-N-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]propanamide
SMILESCc1ccc(SC(C)C(=O)NCC2(CN3CCN(C)CC3)CC2)cc1
InChIInChI=1S/C20H31N3OS/c1-16-4-6-18(7-5-16)25-17(2)19(24)21-14-20(8-9-20)15-23-12-10-22(3)11-13-23/h4-7,17H,8-15H2,1-3H3,(H,21,24)
InChIKeyVNEYYHTXRDMDHE-UHFFFAOYSA-N
XLogP2.62
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.56
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-hydroxycyclohexyl)methyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 131912764
(2R)-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 29132971
N-[(4-aminooxan-4-yl)methyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 154576836
2-(4-chlorophenyl)sulfanyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 86823651
7-methyl-N-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]-4-oxochromene-2-carboxamide
CID 118782519
(2S)-2-(4-methylphenyl)sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 92804145
(2R)-N-(2-methoxyethyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 39082812
2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 78760732
2-(4-methylphenyl)sulfanyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 133206073
N-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]-4-(2-methyltetrazol-5-yl)benzamide
CID 77086700
(2S)-N-(3-methoxypropyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 39082799
2-[(2-fluorophenyl)methyl-methylamino]-N-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]acetamide
CID 118766740

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanyl-N-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]propanamide?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-N-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]propanamide (CID 131919326) is 2-(4-methylphenyl)sulfanyl-N-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]propanamide.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-N-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]propanamide?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-N-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]propanamide is Cc1ccc(SC(C)C(=O)NCC2(CN3CCN(C)CC3)CC2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-N-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]propanamide?
The InChIKey is VNEYYHTXRDMDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3OS/c1-16-4-6-18(7-5-16)25-17(2)19(24)21-14-20(8-9-20)15-23-12-10-22(3)11-13-23/h4-7,17H,8-15H2,1-3H3,(H,21,24).
What are the key properties of 2-(4-methylphenyl)sulfanyl-N-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]propanamide?
2-(4-methylphenyl)sulfanyl-N-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]propanamide has a molecular weight of 361.56 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanyl-N-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]propanamide is sourced from PubChem (CID 131919326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).