N-[3-[(4-benzylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide

C25H29N3OS — CID 1034327

IUPACN-[3-[(4-benzylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
SMILESCc1sc(NC(=O)c2ccccc2)c(CN2CCN(Cc3ccccc3)CC2)c1C
InChIInChI=1S/C25H29N3OS/c1-19-20(2)30-25(26-24(29)22-11-7-4-8-12-22)23(19)18-28-15-13-27(14-16-28)17-21-9-5-3-6-10-21/h3-12H,13-18H2,1-2H3,(H,26,29)
InChIKeyVGAJPLGLZHASDW-UHFFFAOYSA-N
MW419.59 g/mol
LogP4.94
Rot. Bonds6

About N-[3-[(4-benzylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide

N-[3-[(4-benzylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide (PubChem CID 1034327) has the molecular formula C25H29N3OS and a molecular weight of 419.59 g/mol. Its IUPAC name is N-[3-[(4-benzylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(4-benzylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
PubChem CID1034327
Molecular FormulaC25H29N3OS
Molecular Weight419.59 g/mol
Exact Mass419.20
IUPAC NameN-[3-[(4-benzylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
SMILESCc1sc(NC(=O)c2ccccc2)c(CN2CCN(Cc3ccccc3)CC2)c1C
InChIInChI=1S/C25H29N3OS/c1-19-20(2)30-25(26-24(29)22-11-7-4-8-12-22)23(19)18-28-15-13-27(14-16-28)17-21-9-5-3-6-10-21/h3-12H,13-18H2,1-2H3,(H,26,29)
InChIKeyVGAJPLGLZHASDW-UHFFFAOYSA-N
XLogP4.94
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4,5-dimethyl-3-(piperidin-1-ylmethyl)thiophen-2-yl]benzamide
CID 5158950
N-[3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 7124138
N-[3-[(dimethylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 833808
N-[3-[(4-ethylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 46740474
N-[4,5-dimethyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methyl]thiophen-2-yl]furan-2-carboxamide
CID 3320528
N-[2-[4-[(4-benzylpiperazin-1-yl)methyl]anilino]-2-oxoethyl]benzamide
CID 52681744
N-[3-(hydrazinecarbonyl)-4,5-dimethylthiophen-2-yl]benzamide
CID 571260
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 2095623
4-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]-N-phenylbenzamide
CID 55915258
[2-[[4-(azetidin-1-ylmethyl)benzoyl]amino]phenyl]carbamic acid
CID 135156525
N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 31279747
N-[4,5-dimethyl-3-(morpholine-4-carbonyl)thiophen-2-yl]benzamide
CID 833851

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-benzylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The IUPAC name of N-[3-[(4-benzylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide (CID 1034327) is N-[3-[(4-benzylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide.
What is the SMILES notation for N-[3-[(4-benzylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The canonical SMILES for N-[3-[(4-benzylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide is Cc1sc(NC(=O)c2ccccc2)c(CN2CCN(Cc3ccccc3)CC2)c1C.
What is the InChIKey of N-[3-[(4-benzylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The InChIKey is VGAJPLGLZHASDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3OS/c1-19-20(2)30-25(26-24(29)22-11-7-4-8-12-22)23(19)18-28-15-13-27(14-16-28)17-21-9-5-3-6-10-21/h3-12H,13-18H2,1-2H3,(H,26,29).
What are the key properties of N-[3-[(4-benzylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
N-[3-[(4-benzylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide has a molecular weight of 419.59 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-benzylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide is sourced from PubChem (CID 1034327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).