N-[3-(4-ethylpiperazin-4-ium-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide

C23H30N3O2S+ — CID 4608667

IUPACN-[3-(4-ethylpiperazin-4-ium-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
SMILESCC[NH+]1CCN(C(=O)c2c(NC(=O)c3ccccc3)sc3c2CCC(C)C3)CC1
InChIInChI=1S/C23H29N3O2S/c1-3-25-11-13-26(14-12-25)23(28)20-18-10-9-16(2)15-19(18)29-22(20)24-21(27)17-7-5-4-6-8-17/h4-8,16H,3,9-15H2,1-2H3,(H,24,27)/p+1
InChIKeyODCHJJJSOWTRQN-UHFFFAOYSA-O
MW412.58 g/mol
LogP2.49
Rot. Bonds4

About N-[3-(4-ethylpiperazin-4-ium-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide

N-[3-(4-ethylpiperazin-4-ium-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide (PubChem CID 4608667) has the molecular formula C23H30N3O2S+ and a molecular weight of 412.58 g/mol. Its IUPAC name is N-[3-(4-ethylpiperazin-4-ium-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-(4-ethylpiperazin-4-ium-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
PubChem CID4608667
Molecular FormulaC23H30N3O2S+
Molecular Weight412.58 g/mol
Exact Mass412.21
IUPAC NameN-[3-(4-ethylpiperazin-4-ium-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
SMILESCC[NH+]1CCN(C(=O)c2c(NC(=O)c3ccccc3)sc3c2CCC(C)C3)CC1
InChIInChI=1S/C23H29N3O2S/c1-3-25-11-13-26(14-12-25)23(28)20-18-10-9-16(2)15-19(18)29-22(20)24-21(27)17-7-5-4-6-8-17/h4-8,16H,3,9-15H2,1-2H3,(H,24,27)/p+1
InChIKeyODCHJJJSOWTRQN-UHFFFAOYSA-O
XLogP2.49
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[3-(4-ethylpiperazin-4-ium-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide with MolForge

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Related Compounds

N-[3-(4-benzylpiperazin-4-ium-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 4612007
2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2792088
N-[(6R)-3-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 7673722
4-methyl-N-[(6S)-6-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 1037537
N-[3-(4-benzylpiperazine-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide
CID 3329573
N-[(6R)-6-methyl-3-(4-methylpiperazin-4-ium-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide
CID 6963909
2-methyl-N-[6-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 2898001
2-benzamido-N-(2-hydroxyethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3371781
N-[(6R)-3-(4-ethylpiperazine-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide
CID 1078138
2-benzamido-N-cyclohexyl-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4608674
(5R)-2-benzamido-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6991855
2-benzamido-N,N-bis(2-methoxyethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4608583

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethylpiperazin-4-ium-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
The IUPAC name of N-[3-(4-ethylpiperazin-4-ium-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide (CID 4608667) is N-[3-(4-ethylpiperazin-4-ium-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide.
What is the SMILES notation for N-[3-(4-ethylpiperazin-4-ium-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
The canonical SMILES for N-[3-(4-ethylpiperazin-4-ium-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide is CC[NH+]1CCN(C(=O)c2c(NC(=O)c3ccccc3)sc3c2CCC(C)C3)CC1.
What is the InChIKey of N-[3-(4-ethylpiperazin-4-ium-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
The InChIKey is ODCHJJJSOWTRQN-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N3O2S/c1-3-25-11-13-26(14-12-25)23(28)20-18-10-9-16(2)15-19(18)29-22(20)24-21(27)17-7-5-4-6-8-17/h4-8,16H,3,9-15H2,1-2H3,(H,24,27)/p+1.
What are the key properties of N-[3-(4-ethylpiperazin-4-ium-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
N-[3-(4-ethylpiperazin-4-ium-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide has a molecular weight of 412.58 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethylpiperazin-4-ium-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide is sourced from PubChem (CID 4608667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).