N-[4,5-dimethyl-3-[(R)-(4-methylpiperazine-1,4-diium-1-yl)-thiophen-2-ylmethyl]thiophen-2-yl]benzamide

C23H29N3OS2+2 — CID 6972750

IUPACN-[4,5-dimethyl-3-[(R)-(4-methylpiperazine-1,4-diium-1-yl)-thiophen-2-ylmethyl]thiophen-2-yl]benzamide
SMILESCc1sc(NC(=O)c2ccccc2)c([C@H](c2cccs2)[NH+]2CC[NH+](C)CC2)c1C
InChIInChI=1S/C23H27N3OS2/c1-16-17(2)29-23(24-22(27)18-8-5-4-6-9-18)20(16)21(19-10-7-15-28-19)26-13-11-25(3)12-14-26/h4-10,15,21H,11-14H2,1-3H3,(H,24,27)/p+2/t21-/m0/s1
InChIKeyNTZSYEBPJSABIX-NRFANRHFSA-P
MW427.64 g/mol
LogP2.18
Rot. Bonds5

About N-[4,5-dimethyl-3-[(R)-(4-methylpiperazine-1,4-diium-1-yl)-thiophen-2-ylmethyl]thiophen-2-yl]benzamide

N-[4,5-dimethyl-3-[(R)-(4-methylpiperazine-1,4-diium-1-yl)-thiophen-2-ylmethyl]thiophen-2-yl]benzamide (PubChem CID 6972750) has the molecular formula C23H29N3OS2+2 and a molecular weight of 427.64 g/mol. Its IUPAC name is N-[4,5-dimethyl-3-[(R)-(4-methylpiperazine-1,4-diium-1-yl)-thiophen-2-ylmethyl]thiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[4,5-dimethyl-3-[(R)-(4-methylpiperazine-1,4-diium-1-yl)-thiophen-2-ylmethyl]thiophen-2-yl]benzamide
PubChem CID6972750
Molecular FormulaC23H29N3OS2+2
Molecular Weight427.64 g/mol
Exact Mass427.17
IUPAC NameN-[4,5-dimethyl-3-[(R)-(4-methylpiperazine-1,4-diium-1-yl)-thiophen-2-ylmethyl]thiophen-2-yl]benzamide
SMILESCc1sc(NC(=O)c2ccccc2)c([C@H](c2cccs2)[NH+]2CC[NH+](C)CC2)c1C
InChIInChI=1S/C23H27N3OS2/c1-16-17(2)29-23(24-22(27)18-8-5-4-6-9-18)20(16)21(19-10-7-15-28-19)26-13-11-25(3)12-14-26/h4-10,15,21H,11-14H2,1-3H3,(H,24,27)/p+2/t21-/m0/s1
InChIKeyNTZSYEBPJSABIX-NRFANRHFSA-P
XLogP2.18
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.64
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[4,5-dimethyl-3-[(R)-(4-methylpiperazine-1,4-diium-1-yl)-thiophen-2-ylmethyl]thiophen-2-yl]benzamide with MolForge

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Related Compounds

N-[4,5-dimethyl-3-[(S)-morpholin-4-ium-4-yl(thiophen-2-yl)methyl]thiophen-2-yl]benzamide
CID 7784099
N-[3-[(3-chlorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4989171
N-[4,5-dimethyl-3-[(S)-(4-methylpiperidin-1-ium-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide
CID 6985100
N-[4,5-dimethyl-3-[(R)-piperidin-1-ium-1-yl(pyridin-3-yl)methyl]thiophen-2-yl]benzamide
CID 6985096
N-[3-[(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4672995
N-[3-[(2-chlorophenyl)-piperidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 5236795
N-[3-[(R)-anilino(phenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 40684745
N-[3-[(R)-(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 1178736
N-[3-[(4-ethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4671763
N-[4,5-dimethyl-3-[(4-phenylpiperazin-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide
CID 4128134
N-[4,5-dimethyl-3-[phenyl-(1,3-thiazol-2-ylamino)methyl]thiophen-2-yl]benzamide
CID 4702229
N-[3-[(dimethylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 833808

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dimethyl-3-[(R)-(4-methylpiperazine-1,4-diium-1-yl)-thiophen-2-ylmethyl]thiophen-2-yl]benzamide?
The IUPAC name of N-[4,5-dimethyl-3-[(R)-(4-methylpiperazine-1,4-diium-1-yl)-thiophen-2-ylmethyl]thiophen-2-yl]benzamide (CID 6972750) is N-[4,5-dimethyl-3-[(R)-(4-methylpiperazine-1,4-diium-1-yl)-thiophen-2-ylmethyl]thiophen-2-yl]benzamide.
What is the SMILES notation for N-[4,5-dimethyl-3-[(R)-(4-methylpiperazine-1,4-diium-1-yl)-thiophen-2-ylmethyl]thiophen-2-yl]benzamide?
The canonical SMILES for N-[4,5-dimethyl-3-[(R)-(4-methylpiperazine-1,4-diium-1-yl)-thiophen-2-ylmethyl]thiophen-2-yl]benzamide is Cc1sc(NC(=O)c2ccccc2)c([C@H](c2cccs2)[NH+]2CC[NH+](C)CC2)c1C.
What is the InChIKey of N-[4,5-dimethyl-3-[(R)-(4-methylpiperazine-1,4-diium-1-yl)-thiophen-2-ylmethyl]thiophen-2-yl]benzamide?
The InChIKey is NTZSYEBPJSABIX-NRFANRHFSA-P. The full InChI is InChI=1S/C23H27N3OS2/c1-16-17(2)29-23(24-22(27)18-8-5-4-6-9-18)20(16)21(19-10-7-15-28-19)26-13-11-25(3)12-14-26/h4-10,15,21H,11-14H2,1-3H3,(H,24,27)/p+2/t21-/m0/s1.
What are the key properties of N-[4,5-dimethyl-3-[(R)-(4-methylpiperazine-1,4-diium-1-yl)-thiophen-2-ylmethyl]thiophen-2-yl]benzamide?
N-[4,5-dimethyl-3-[(R)-(4-methylpiperazine-1,4-diium-1-yl)-thiophen-2-ylmethyl]thiophen-2-yl]benzamide has a molecular weight of 427.64 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dimethyl-3-[(R)-(4-methylpiperazine-1,4-diium-1-yl)-thiophen-2-ylmethyl]thiophen-2-yl]benzamide is sourced from PubChem (CID 6972750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).