N-[3-[(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

C23H31N3O2S — CID 18833752

IUPACN-[3-[(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
SMILESCOc1ccccc1C(c1c(NC(C)=O)sc2c1CCCC2)N1CCN(C)CC1
InChIInChI=1S/C23H31N3O2S/c1-16(27)24-23-21(18-9-5-7-11-20(18)29-23)22(26-14-12-25(2)13-15-26)17-8-4-6-10-19(17)28-3/h4,6,8,10,22H,5,7,9,11-15H2,1-3H3,(H,24,27)
InChIKeyGAYCLAASVZRUMH-UHFFFAOYSA-N
MW413.59 g/mol
LogP3.93
Rot. Bonds5

About N-[3-[(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

N-[3-[(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (PubChem CID 18833752) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is N-[3-[(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-[(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
PubChem CID18833752
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC NameN-[3-[(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
SMILESCOc1ccccc1C(c1c(NC(C)=O)sc2c1CCCC2)N1CCN(C)CC1
InChIInChI=1S/C23H31N3O2S/c1-16(27)24-23-21(18-9-5-7-11-20(18)29-23)22(26-14-12-25(2)13-15-26)17-8-4-6-10-19(17)28-3/h4,6,8,10,22H,5,7,9,11-15H2,1-3H3,(H,24,27)
InChIKeyGAYCLAASVZRUMH-UHFFFAOYSA-N
XLogP3.93
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(2-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 18833765
ethyl 4-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 18833761
N-[3-[(R)-(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 1178736
N-[3-[(S)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 93479479
N-[3-[(R)-(4-methylpiperazin-1-yl)-phenylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 93479450
N-[3-[(R)-piperidin-1-yl(pyridin-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 1187909
N-[3-[(R)-(3-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 93479454
N-[3-[(4-benzylpiperidin-1-yl)-(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 18833697
N-[3-[(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 46740324
N-[3-[(3-fluorophenyl)-pyrrolidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 18833731
N-[3-[(3-fluorophenyl)-piperidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 18833732
N-[3-[(3-chlorophenyl)-piperidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 18833740

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The IUPAC name of N-[3-[(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (CID 18833752) is N-[3-[(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.
What is the SMILES notation for N-[3-[(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The canonical SMILES for N-[3-[(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is COc1ccccc1C(c1c(NC(C)=O)sc2c1CCCC2)N1CCN(C)CC1.
What is the InChIKey of N-[3-[(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The InChIKey is GAYCLAASVZRUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-16(27)24-23-21(18-9-5-7-11-20(18)29-23)22(26-14-12-25(2)13-15-26)17-8-4-6-10-19(17)28-3/h4,6,8,10,22H,5,7,9,11-15H2,1-3H3,(H,24,27).
What are the key properties of N-[3-[(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
N-[3-[(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide has a molecular weight of 413.59 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is sourced from PubChem (CID 18833752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).