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

C25H30ClN3OS+2 — CID 4989171

IUPACN-[3-[(3-chlorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
SMILESCc1sc(NC(=O)c2ccccc2)c(C(c2cccc(Cl)c2)[NH+]2CC[NH+](C)CC2)c1C
InChIInChI=1S/C25H28ClN3OS/c1-17-18(2)31-25(27-24(30)19-8-5-4-6-9-19)22(17)23(20-10-7-11-21(26)16-20)29-14-12-28(3)13-15-29/h4-11,16,23H,12-15H2,1-3H3,(H,27,30)/p+2
InChIKeyUKHPKVCQCNDICS-UHFFFAOYSA-P
MW456.06 g/mol
LogP2.77
Rot. Bonds5

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

N-[3-[(3-chlorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide (PubChem CID 4989171) has the molecular formula C25H30ClN3OS+2 and a molecular weight of 456.06 g/mol. Its IUPAC name is N-[3-[(3-chlorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(3-chlorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
PubChem CID4989171
Molecular FormulaC25H30ClN3OS+2
Molecular Weight456.06 g/mol
Exact Mass455.18
IUPAC NameN-[3-[(3-chlorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
SMILESCc1sc(NC(=O)c2ccccc2)c(C(c2cccc(Cl)c2)[NH+]2CC[NH+](C)CC2)c1C
InChIInChI=1S/C25H28ClN3OS/c1-17-18(2)31-25(27-24(30)19-8-5-4-6-9-19)22(17)23(20-10-7-11-21(26)16-20)29-14-12-28(3)13-15-29/h4-11,16,23H,12-15H2,1-3H3,(H,27,30)/p+2
InChIKeyUKHPKVCQCNDICS-UHFFFAOYSA-P
XLogP2.77
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.06
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4,5-dimethyl-3-[(R)-(4-methylpiperazine-1,4-diium-1-yl)-thiophen-2-ylmethyl]thiophen-2-yl]benzamide
CID 6972750
N-[4,5-dimethyl-3-[(R)-piperidin-1-ium-1-yl(pyridin-3-yl)methyl]thiophen-2-yl]benzamide
CID 6985096
N-[3-[(R)-(3-chlorophenyl)-piperidin-1-ium-1-ylmethyl]-5-ethylthiophen-2-yl]benzamide
CID 2062600
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-[(S)-morpholin-4-ium-4-yl(thiophen-2-yl)methyl]thiophen-2-yl]benzamide
CID 7784099
N-[3-[anilino-(4-chlorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4702234
N-[3-[(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4672995
N-[3-[(R)-anilino(phenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 40684745
N-[3-[(3-chloroanilino)-pyridin-2-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4702247
N-[3-[(2-chlorophenyl)-piperidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 5236795
N-[3-[(R)-(3-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 93479773
N-[3-[(4-chlorophenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4672992

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-chlorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The IUPAC name of N-[3-[(3-chlorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide (CID 4989171) is N-[3-[(3-chlorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide.
What is the SMILES notation for N-[3-[(3-chlorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The canonical SMILES for N-[3-[(3-chlorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide is Cc1sc(NC(=O)c2ccccc2)c(C(c2cccc(Cl)c2)[NH+]2CC[NH+](C)CC2)c1C.
What is the InChIKey of N-[3-[(3-chlorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The InChIKey is UKHPKVCQCNDICS-UHFFFAOYSA-P. The full InChI is InChI=1S/C25H28ClN3OS/c1-17-18(2)31-25(27-24(30)19-8-5-4-6-9-19)22(17)23(20-10-7-11-21(26)16-20)29-14-12-28(3)13-15-29/h4-11,16,23H,12-15H2,1-3H3,(H,27,30)/p+2.
What are the key properties of N-[3-[(3-chlorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
N-[3-[(3-chlorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide has a molecular weight of 456.06 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-chlorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide is sourced from PubChem (CID 4989171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).