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

C24H29N3OS2 — CID 46740463

IUPACN-[3-[(4-ethylpiperazin-1-yl)-phenylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
SMILESCCN1CCN(C(c2ccccc2)c2c(NC(=O)c3cccs3)sc(C)c2C)CC1
InChIInChI=1S/C24H29N3OS2/c1-4-26-12-14-27(15-13-26)22(19-9-6-5-7-10-19)21-17(2)18(3)30-24(21)25-23(28)20-11-8-16-29-20/h5-11,16,22H,4,12-15H2,1-3H3,(H,25,28)
InChIKeyZAFIIJYPZMZJEH-UHFFFAOYSA-N
MW439.65 g/mol
LogP5.41
Rot. Bonds6

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

N-[3-[(4-ethylpiperazin-1-yl)-phenylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide (PubChem CID 46740463) has the molecular formula C24H29N3OS2 and a molecular weight of 439.65 g/mol. Its IUPAC name is N-[3-[(4-ethylpiperazin-1-yl)-phenylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-ethylpiperazin-1-yl)-phenylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
PubChem CID46740463
Molecular FormulaC24H29N3OS2
Molecular Weight439.65 g/mol
Exact Mass439.18
IUPAC NameN-[3-[(4-ethylpiperazin-1-yl)-phenylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
SMILESCCN1CCN(C(c2ccccc2)c2c(NC(=O)c3cccs3)sc(C)c2C)CC1
InChIInChI=1S/C24H29N3OS2/c1-4-26-12-14-27(15-13-26)22(19-9-6-5-7-10-19)21-17(2)18(3)30-24(21)25-23(28)20-11-8-16-29-20/h5-11,16,22H,4,12-15H2,1-3H3,(H,25,28)
InChIKeyZAFIIJYPZMZJEH-UHFFFAOYSA-N
XLogP5.41
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.65
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4,5-dimethyl-3-[(R)-(4-methylpiperazin-1-yl)-phenylmethyl]thiophen-2-yl]thiophene-2-carboxamide
CID 93479663
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)-thiophen-3-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 46740482
N-[3-[(R)-(2,3-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 93480491
N-[4,5-dimethyl-3-[(S)-(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]thiophen-2-yl]thiophene-2-carboxamide
CID 93479696
ethyl 4-[[4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophen-3-yl]-(4-methylphenyl)methyl]piperazine-1-carboxylate
CID 46740489
ethyl 4-[(S)-[4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophen-3-yl]-pyridin-4-ylmethyl]piperazine-1-carboxylate
CID 93479751
N-[3-[(4-ethylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 46740474
N-[4,5-dimethyl-3-[(R)-piperidin-1-yl(pyridin-4-yl)methyl]thiophen-2-yl]thiophene-2-carboxamide
CID 93478961
N-[4,5-dimethyl-3-[(R)-morpholin-4-yl(pyridin-4-yl)methyl]thiophen-2-yl]thiophene-2-carboxamide
CID 93479061
N-[3-[(R)-(2-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 93479676
N-[3-[(R)-(3-fluorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 93479779

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-ethylpiperazin-1-yl)-phenylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[(4-ethylpiperazin-1-yl)-phenylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide (CID 46740463) is N-[3-[(4-ethylpiperazin-1-yl)-phenylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[(4-ethylpiperazin-1-yl)-phenylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[(4-ethylpiperazin-1-yl)-phenylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide is CCN1CCN(C(c2ccccc2)c2c(NC(=O)c3cccs3)sc(C)c2C)CC1.
What is the InChIKey of N-[3-[(4-ethylpiperazin-1-yl)-phenylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide?
The InChIKey is ZAFIIJYPZMZJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3OS2/c1-4-26-12-14-27(15-13-26)22(19-9-6-5-7-10-19)21-17(2)18(3)30-24(21)25-23(28)20-11-8-16-29-20/h5-11,16,22H,4,12-15H2,1-3H3,(H,25,28).
What are the key properties of N-[3-[(4-ethylpiperazin-1-yl)-phenylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide?
N-[3-[(4-ethylpiperazin-1-yl)-phenylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide has a molecular weight of 439.65 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-ethylpiperazin-1-yl)-phenylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 46740463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).