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

C22H27N3OS3 — CID 46740482

IUPACN-[3-[(4-ethylpiperazin-1-yl)-thiophen-3-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
SMILESCCN1CCN(C(c2ccsc2)c2c(NC(=O)c3cccs3)sc(C)c2C)CC1
InChIInChI=1S/C22H27N3OS3/c1-4-24-8-10-25(11-9-24)20(17-7-13-27-14-17)19-15(2)16(3)29-22(19)23-21(26)18-6-5-12-28-18/h5-7,12-14,20H,4,8-11H2,1-3H3,(H,23,26)
InChIKeyUZBBGMLYRAQXAY-UHFFFAOYSA-N
MW445.68 g/mol
LogP5.47
Rot. Bonds6

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

N-[3-[(4-ethylpiperazin-1-yl)-thiophen-3-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide (PubChem CID 46740482) has the molecular formula C22H27N3OS3 and a molecular weight of 445.68 g/mol. Its IUPAC name is N-[3-[(4-ethylpiperazin-1-yl)-thiophen-3-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-ethylpiperazin-1-yl)-thiophen-3-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
PubChem CID46740482
Molecular FormulaC22H27N3OS3
Molecular Weight445.68 g/mol
Exact Mass445.13
IUPAC NameN-[3-[(4-ethylpiperazin-1-yl)-thiophen-3-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
SMILESCCN1CCN(C(c2ccsc2)c2c(NC(=O)c3cccs3)sc(C)c2C)CC1
InChIInChI=1S/C22H27N3OS3/c1-4-24-8-10-25(11-9-24)20(17-7-13-27-14-17)19-15(2)16(3)29-22(19)23-21(26)18-6-5-12-28-18/h5-7,12-14,20H,4,8-11H2,1-3H3,(H,23,26)
InChIKeyUZBBGMLYRAQXAY-UHFFFAOYSA-N
XLogP5.47
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.68
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-ethylpiperazin-1-yl)-thiophen-3-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[(4-ethylpiperazin-1-yl)-thiophen-3-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide (CID 46740482) is N-[3-[(4-ethylpiperazin-1-yl)-thiophen-3-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[(4-ethylpiperazin-1-yl)-thiophen-3-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[(4-ethylpiperazin-1-yl)-thiophen-3-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide is CCN1CCN(C(c2ccsc2)c2c(NC(=O)c3cccs3)sc(C)c2C)CC1.
What is the InChIKey of N-[3-[(4-ethylpiperazin-1-yl)-thiophen-3-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide?
The InChIKey is UZBBGMLYRAQXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS3/c1-4-24-8-10-25(11-9-24)20(17-7-13-27-14-17)19-15(2)16(3)29-22(19)23-21(26)18-6-5-12-28-18/h5-7,12-14,20H,4,8-11H2,1-3H3,(H,23,26).
What are the key properties of N-[3-[(4-ethylpiperazin-1-yl)-thiophen-3-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide?
N-[3-[(4-ethylpiperazin-1-yl)-thiophen-3-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide has a molecular weight of 445.68 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-ethylpiperazin-1-yl)-thiophen-3-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 46740482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).