N-[4,5-dimethyl-3-[(S)-(4-methylpiperidin-1-ium-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide

C25H30N3OS+ — CID 6985100

IUPACN-[4,5-dimethyl-3-[(S)-(4-methylpiperidin-1-ium-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide
SMILESCc1sc(NC(=O)c2ccccc2)c([C@H](c2ccncc2)[NH+]2CCC(C)CC2)c1C
InChIInChI=1S/C25H29N3OS/c1-17-11-15-28(16-12-17)23(20-9-13-26-14-10-20)22-18(2)19(3)30-25(22)27-24(29)21-7-5-4-6-8-21/h4-10,13-14,17,23H,11-12,15-16H2,1-3H3,(H,27,29)/p+1/t23-/m0/s1
InChIKeyZVPKOUKTJMFOHH-QHCPKHFHSA-O
MW420.60 g/mol
LogP4.42
Rot. Bonds5

About N-[4,5-dimethyl-3-[(S)-(4-methylpiperidin-1-ium-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide

N-[4,5-dimethyl-3-[(S)-(4-methylpiperidin-1-ium-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide (PubChem CID 6985100) has the molecular formula C25H30N3OS+ and a molecular weight of 420.60 g/mol. Its IUPAC name is N-[4,5-dimethyl-3-[(S)-(4-methylpiperidin-1-ium-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[4,5-dimethyl-3-[(S)-(4-methylpiperidin-1-ium-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide
PubChem CID6985100
Molecular FormulaC25H30N3OS+
Molecular Weight420.60 g/mol
Exact Mass420.21
IUPAC NameN-[4,5-dimethyl-3-[(S)-(4-methylpiperidin-1-ium-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide
SMILESCc1sc(NC(=O)c2ccccc2)c([C@H](c2ccncc2)[NH+]2CCC(C)CC2)c1C
InChIInChI=1S/C25H29N3OS/c1-17-11-15-28(16-12-17)23(20-9-13-26-14-10-20)22-18(2)19(3)30-25(22)27-24(29)21-7-5-4-6-8-21/h4-10,13-14,17,23H,11-12,15-16H2,1-3H3,(H,27,29)/p+1/t23-/m0/s1
InChIKeyZVPKOUKTJMFOHH-QHCPKHFHSA-O
XLogP4.42
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4,5-dimethyl-3-[(R)-piperidin-1-ium-1-yl(pyridin-3-yl)methyl]thiophen-2-yl]benzamide
CID 6985096
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-[(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-[(4-phenylpiperazin-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide
CID 4128134
ethyl 1-[(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperidine-4-carboxylate
CID 4128132
N-[4,5-dimethyl-3-[(R)-pyridin-4-yl-(pyridin-2-ylamino)methyl]thiophen-2-yl]benzamide
CID 93064775
N-[3-[(4-chlorophenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4672992
ethyl 4-[(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperazine-1-carboxylate
CID 3453408
ethyl 4-[(S)-(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperazine-1-carboxylate
CID 1034337
N-[4,5-dimethyl-3-[(S)-(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]thiophen-2-yl]benzamide
CID 2061143
N-[4,5-dimethyl-3-[(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]thiophen-2-yl]benzamide
CID 4671767

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dimethyl-3-[(S)-(4-methylpiperidin-1-ium-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide?
The IUPAC name of N-[4,5-dimethyl-3-[(S)-(4-methylpiperidin-1-ium-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide (CID 6985100) is N-[4,5-dimethyl-3-[(S)-(4-methylpiperidin-1-ium-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide.
What is the SMILES notation for N-[4,5-dimethyl-3-[(S)-(4-methylpiperidin-1-ium-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide?
The canonical SMILES for N-[4,5-dimethyl-3-[(S)-(4-methylpiperidin-1-ium-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide is Cc1sc(NC(=O)c2ccccc2)c([C@H](c2ccncc2)[NH+]2CCC(C)CC2)c1C.
What is the InChIKey of N-[4,5-dimethyl-3-[(S)-(4-methylpiperidin-1-ium-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide?
The InChIKey is ZVPKOUKTJMFOHH-QHCPKHFHSA-O. The full InChI is InChI=1S/C25H29N3OS/c1-17-11-15-28(16-12-17)23(20-9-13-26-14-10-20)22-18(2)19(3)30-25(22)27-24(29)21-7-5-4-6-8-21/h4-10,13-14,17,23H,11-12,15-16H2,1-3H3,(H,27,29)/p+1/t23-/m0/s1.
What are the key properties of N-[4,5-dimethyl-3-[(S)-(4-methylpiperidin-1-ium-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide?
N-[4,5-dimethyl-3-[(S)-(4-methylpiperidin-1-ium-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide has a molecular weight of 420.60 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dimethyl-3-[(S)-(4-methylpiperidin-1-ium-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide is sourced from PubChem (CID 6985100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).