1-(4-methylpiperazin-1-yl)-4-phenylsulfanyl-3-(propan-2-ylamino)butan-1-one

C18H29N3OS — CID 21025508

IUPAC1-(4-methylpiperazin-1-yl)-4-phenylsulfanyl-3-(propan-2-ylamino)butan-1-one
SMILESCC(C)NC(CSc1ccccc1)CC(=O)N1CCN(C)CC1
InChIInChI=1S/C18H29N3OS/c1-15(2)19-16(14-23-17-7-5-4-6-8-17)13-18(22)21-11-9-20(3)10-12-21/h4-8,15-16,19H,9-14H2,1-3H3
InChIKeyXTONIAYQGASEMX-UHFFFAOYSA-N
MW335.52 g/mol
LogP2.31
Rot. Bonds7

About 1-(4-methylpiperazin-1-yl)-4-phenylsulfanyl-3-(propan-2-ylamino)butan-1-one

1-(4-methylpiperazin-1-yl)-4-phenylsulfanyl-3-(propan-2-ylamino)butan-1-one (PubChem CID 21025508) has the molecular formula C18H29N3OS and a molecular weight of 335.52 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-4-phenylsulfanyl-3-(propan-2-ylamino)butan-1-one.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-4-phenylsulfanyl-3-(propan-2-ylamino)butan-1-one
PubChem CID21025508
Molecular FormulaC18H29N3OS
Molecular Weight335.52 g/mol
Exact Mass335.20
IUPAC Name1-(4-methylpiperazin-1-yl)-4-phenylsulfanyl-3-(propan-2-ylamino)butan-1-one
SMILESCC(C)NC(CSc1ccccc1)CC(=O)N1CCN(C)CC1
InChIInChI=1S/C18H29N3OS/c1-15(2)19-16(14-23-17-7-5-4-6-8-17)13-18(22)21-11-9-20(3)10-12-21/h4-8,15-16,19H,9-14H2,1-3H3
InChIKeyXTONIAYQGASEMX-UHFFFAOYSA-N
XLogP2.31
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.52
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N'-(4-oxo-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl)benzenesulfonohydrazide
CID 91106896
butyl N-[(2R)-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate
CID 130244110
(2R)-4-[4-(3-methylbutyl)piperazin-1-yl]-1-phenylsulfanyl-N-propan-2-ylbutan-2-amine
CID 155613541
3-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 24701184
N-[3-(4-methylpiperazin-1-yl)-3-oxo-1-phenylpropyl]acetamide
CID 78773774
N-[3-(4-methyl-1,4-diazepan-1-yl)-3-oxo-1-phenylpropyl]acetamide
CID 42904870
benzyl N-[(2S)-4-morpholin-4-yl-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate
CID 124645577
[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-triphenylphosphanium
CID 11743885
1-(4-acetylpiperazin-1-yl)-2-phenylsulfanylethanone
CID 39073681
2-[3-(1-hydroxyethyl)phenyl]sulfanyl-1-(4-methylpiperazin-1-yl)ethanone
CID 64664246
1-(4-methylpiperazin-1-yl)-2-(1-phenylpropylamino)ethanone
CID 62304031
(3R)-3-(2-methoxyphenyl)-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 29105223

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-4-phenylsulfanyl-3-(propan-2-ylamino)butan-1-one?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-4-phenylsulfanyl-3-(propan-2-ylamino)butan-1-one (CID 21025508) is 1-(4-methylpiperazin-1-yl)-4-phenylsulfanyl-3-(propan-2-ylamino)butan-1-one.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-4-phenylsulfanyl-3-(propan-2-ylamino)butan-1-one?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-4-phenylsulfanyl-3-(propan-2-ylamino)butan-1-one is CC(C)NC(CSc1ccccc1)CC(=O)N1CCN(C)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-4-phenylsulfanyl-3-(propan-2-ylamino)butan-1-one?
The InChIKey is XTONIAYQGASEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS/c1-15(2)19-16(14-23-17-7-5-4-6-8-17)13-18(22)21-11-9-20(3)10-12-21/h4-8,15-16,19H,9-14H2,1-3H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)-4-phenylsulfanyl-3-(propan-2-ylamino)butan-1-one?
1-(4-methylpiperazin-1-yl)-4-phenylsulfanyl-3-(propan-2-ylamino)butan-1-one has a molecular weight of 335.52 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-4-phenylsulfanyl-3-(propan-2-ylamino)butan-1-one is sourced from PubChem (CID 21025508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).