N-[3-[(R)-(2,3-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide

C26H33N3O3S2 — CID 93480491

IUPACN-[3-[(R)-(2,3-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
SMILESCCN1CCN([C@H](c2cccc(OC)c2OC)c2c(NC(=O)c3cccs3)sc(C)c2C)CC1
InChIInChI=1S/C26H33N3O3S2/c1-6-28-12-14-29(15-13-28)23(19-9-7-10-20(31-4)24(19)32-5)22-17(2)18(3)34-26(22)27-25(30)21-11-8-16-33-21/h7-11,16,23H,6,12-15H2,1-5H3,(H,27,30)/t23-/m1/s1
InChIKeyOEROBQJWJIQZJK-HSZRJFAPSA-N
MW499.70 g/mol
LogP5.42
Rot. Bonds8

About N-[3-[(R)-(2,3-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide

N-[3-[(R)-(2,3-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide (PubChem CID 93480491) has the molecular formula C26H33N3O3S2 and a molecular weight of 499.70 g/mol. Its IUPAC name is N-[3-[(R)-(2,3-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(R)-(2,3-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
PubChem CID93480491
Molecular FormulaC26H33N3O3S2
Molecular Weight499.70 g/mol
Exact Mass499.20
IUPAC NameN-[3-[(R)-(2,3-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
SMILESCCN1CCN([C@H](c2cccc(OC)c2OC)c2c(NC(=O)c3cccs3)sc(C)c2C)CC1
InChIInChI=1S/C26H33N3O3S2/c1-6-28-12-14-29(15-13-28)23(19-9-7-10-20(31-4)24(19)32-5)22-17(2)18(3)34-26(22)27-25(30)21-11-8-16-33-21/h7-11,16,23H,6,12-15H2,1-5H3,(H,27,30)/t23-/m1/s1
InChIKeyOEROBQJWJIQZJK-HSZRJFAPSA-N
XLogP5.42
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.70
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[(R)-(4-ethylpiperazin-1-yl)-(4-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 93479708
N-[3-[(4-ethylpiperazin-1-yl)-phenylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 46740463
N-[3-[(4-ethylpiperazin-1-yl)-thiophen-3-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 46740482
N-[3-[(R)-(2,4-dimethoxyphenyl)-piperidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 93478969
N-[3-[(R)-(2-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 93479676
N-[3-[(R)-(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 1178736
N-[3-[(3-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 46740443
N-[3-[(S)-(3,4-dimethoxyphenyl)-piperidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 93478968
N-[3-[(4-ethylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 46740474
ethyl 4-[[4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophen-3-yl]-(4-methylphenyl)methyl]piperazine-1-carboxylate
CID 46740489
N-[3-[(R)-(3,4-dimethoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 93479629
N-[4,5-dimethyl-3-[(R)-(4-methylpiperazin-1-yl)-phenylmethyl]thiophen-2-yl]thiophene-2-carboxamide
CID 93479663

Frequently Asked Questions

What is the IUPAC name of N-[3-[(R)-(2,3-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[(R)-(2,3-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide (CID 93480491) is N-[3-[(R)-(2,3-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[(R)-(2,3-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[(R)-(2,3-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide is CCN1CCN([C@H](c2cccc(OC)c2OC)c2c(NC(=O)c3cccs3)sc(C)c2C)CC1.
What is the InChIKey of N-[3-[(R)-(2,3-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide?
The InChIKey is OEROBQJWJIQZJK-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H33N3O3S2/c1-6-28-12-14-29(15-13-28)23(19-9-7-10-20(31-4)24(19)32-5)22-17(2)18(3)34-26(22)27-25(30)21-11-8-16-33-21/h7-11,16,23H,6,12-15H2,1-5H3,(H,27,30)/t23-/m1/s1.
What are the key properties of N-[3-[(R)-(2,3-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide?
N-[3-[(R)-(2,3-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide has a molecular weight of 499.70 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(R)-(2,3-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 93480491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).