4-ethoxy-N-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide

C21H29N3O2S — CID 7110678

IUPAC4-ethoxy-N-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide
SMILESCCOc1ccc(C(=O)N[C@@H](C)[C@@H](c2cccs2)N2CCN(C)CC2)cc1
InChIInChI=1S/C21H29N3O2S/c1-4-26-18-9-7-17(8-10-18)21(25)22-16(2)20(19-6-5-15-27-19)24-13-11-23(3)12-14-24/h5-10,15-16,20H,4,11-14H2,1-3H3,(H,22,25)/t16-,20-/m0/s1
InChIKeyDONPBWVNCQGRQV-JXFKEZNVSA-N
MW387.55 g/mol
LogP3.25
Rot. Bonds7

About 4-ethoxy-N-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide

4-ethoxy-N-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide (PubChem CID 7110678) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 4-ethoxy-N-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide.

Molecular Properties

Compound Name4-ethoxy-N-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide
PubChem CID7110678
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name4-ethoxy-N-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide
SMILESCCOc1ccc(C(=O)N[C@@H](C)[C@@H](c2cccs2)N2CCN(C)CC2)cc1
InChIInChI=1S/C21H29N3O2S/c1-4-26-18-9-7-17(8-10-18)21(25)22-16(2)20(19-6-5-15-27-19)24-13-11-23(3)12-14-24/h5-10,15-16,20H,4,11-14H2,1-3H3,(H,22,25)/t16-,20-/m0/s1
InChIKeyDONPBWVNCQGRQV-JXFKEZNVSA-N
XLogP3.25
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethoxy-N-[(1S,2R)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide
CID 7110680
4-ethoxy-N-[(1R,2R)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]benzamide
CID 7110616
4-ethoxy-N-[(1R,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]benzamide
CID 7110612
N-[(1R,2R)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]pyridine-4-carboxamide
CID 92665829
4-(dimethylamino)-N-[(1R,2R)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide
CID 92665833
4-methoxy-N-[(1S,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide
CID 41144088
4-chloro-N-[(1R,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide
CID 7110760
N-[1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]pyridine-4-carboxamide
CID 6710461
N-[(1R,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]pyridine-3-carboxamide
CID 92665827
2-methyl-N-[(1R,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]propanamide
CID 92665810
2-methyl-N-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]propanamide
CID 92665812
4-fluoro-N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide
CID 20866508

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide?
The IUPAC name of 4-ethoxy-N-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide (CID 7110678) is 4-ethoxy-N-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide.
What is the SMILES notation for 4-ethoxy-N-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide?
The canonical SMILES for 4-ethoxy-N-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide is CCOc1ccc(C(=O)N[C@@H](C)[C@@H](c2cccs2)N2CCN(C)CC2)cc1.
What is the InChIKey of 4-ethoxy-N-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide?
The InChIKey is DONPBWVNCQGRQV-JXFKEZNVSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-4-26-18-9-7-17(8-10-18)21(25)22-16(2)20(19-6-5-15-27-19)24-13-11-23(3)12-14-24/h5-10,15-16,20H,4,11-14H2,1-3H3,(H,22,25)/t16-,20-/m0/s1.
What are the key properties of 4-ethoxy-N-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide?
4-ethoxy-N-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide has a molecular weight of 387.55 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide is sourced from PubChem (CID 7110678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).