N-[(3S)-3-cyanothiolan-3-yl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide

C18H24N4OS — CID 96521496

IUPACN-[(3S)-3-cyanothiolan-3-yl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCN1CCN(Cc2cccc(C(=O)N[C@]3(C#N)CCSC3)c2)CC1
InChIInChI=1S/C18H24N4OS/c1-21-6-8-22(9-7-21)12-15-3-2-4-16(11-15)17(23)20-18(13-19)5-10-24-14-18/h2-4,11H,5-10,12,14H2,1H3,(H,20,23)/t18-/m0/s1
InChIKeyDLGMTRGXUHMAGZ-SFHVURJKSA-N
MW344.48 g/mol
LogP1.56
Rot. Bonds4

About N-[(3S)-3-cyanothiolan-3-yl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide

N-[(3S)-3-cyanothiolan-3-yl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 96521496) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is N-[(3S)-3-cyanothiolan-3-yl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(3S)-3-cyanothiolan-3-yl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID96521496
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC NameN-[(3S)-3-cyanothiolan-3-yl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCN1CCN(Cc2cccc(C(=O)N[C@]3(C#N)CCSC3)c2)CC1
InChIInChI=1S/C18H24N4OS/c1-21-6-8-22(9-7-21)12-15-3-2-4-16(11-15)17(23)20-18(13-19)5-10-24-14-18/h2-4,11H,5-10,12,14H2,1H3,(H,20,23)/t18-/m0/s1
InChIKeyDLGMTRGXUHMAGZ-SFHVURJKSA-N
XLogP1.56
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-cyanothiolan-3-yl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[(3S)-3-cyanothiolan-3-yl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 96521496) is N-[(3S)-3-cyanothiolan-3-yl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[(3S)-3-cyanothiolan-3-yl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[(3S)-3-cyanothiolan-3-yl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide is CN1CCN(Cc2cccc(C(=O)N[C@]3(C#N)CCSC3)c2)CC1.
What is the InChIKey of N-[(3S)-3-cyanothiolan-3-yl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is DLGMTRGXUHMAGZ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-21-6-8-22(9-7-21)12-15-3-2-4-16(11-15)17(23)20-18(13-19)5-10-24-14-18/h2-4,11H,5-10,12,14H2,1H3,(H,20,23)/t18-/m0/s1.
What are the key properties of N-[(3S)-3-cyanothiolan-3-yl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide?
N-[(3S)-3-cyanothiolan-3-yl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 344.48 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-cyanothiolan-3-yl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 96521496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).