1-[3-[4-[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea;(Z)-but-2-enedioic acid

C33H44N6O8S — CID 56672906

IUPAC1-[3-[4-[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea;(Z)-but-2-enedioic acid
SMILESCCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCN(C2CCN(C(=O)C3CCN(C(C)=O)CC3)CC2)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C29H40N6O4S.C4H4O4/c1-3-30-29(39)31-26-25(23-6-4-5-7-24(23)40-26)28(38)35-18-16-33(17-19-35)22-10-14-34(15-11-22)27(37)21-8-12-32(13-9-21)20(2)36;5-3(6)1-2-4(7)8/h4-7,21-22H,3,8-19H2,1-2H3,(H2,30,31,39);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyTWFTWRZNJUNHRU-BTJKTKAUSA-N
MW684.82 g/mol
LogP2.76
Rot. Bonds7

About 1-[3-[4-[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea;(Z)-but-2-enedioic acid

1-[3-[4-[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea;(Z)-but-2-enedioic acid (PubChem CID 56672906) has the molecular formula C33H44N6O8S and a molecular weight of 684.82 g/mol. Its IUPAC name is 1-[3-[4-[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name1-[3-[4-[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea;(Z)-but-2-enedioic acid
PubChem CID56672906
Molecular FormulaC33H44N6O8S
Molecular Weight684.82 g/mol
Exact Mass684.29
IUPAC Name1-[3-[4-[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea;(Z)-but-2-enedioic acid
SMILESCCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCN(C2CCN(C(=O)C3CCN(C(C)=O)CC3)CC2)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C29H40N6O4S.C4H4O4/c1-3-30-29(39)31-26-25(23-6-4-5-7-24(23)40-26)28(38)35-18-16-33(17-19-35)22-10-14-34(15-11-22)27(37)21-8-12-32(13-9-21)20(2)36;5-3(6)1-2-4(7)8/h4-7,21-22H,3,8-19H2,1-2H3,(H2,30,31,39);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyTWFTWRZNJUNHRU-BTJKTKAUSA-N
XLogP2.76
TPSA179.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.82
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-[4-[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea;(Z)-but-2-enedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-3-[3-[4-[1-(3-fluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]-6-methyl-1-benzothiophen-2-yl]urea
CID 53321344
(1-fluoro-2-methylpropan-2-yl) 4-[4-[2-(ethylcarbamoylamino)thieno[2,3-c]pyridine-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate
CID 46175098
1-ethyl-3-[3-[4-(3,3,3-trifluoropropylsulfonyl)piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea
CID 25028176
1-ethyl-3-[3-(4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-1-benzothiophen-2-yl]urea
CID 59312159
1-ethyl-3-[3-[4-(3-nitrosophenyl)sulfonylpiperazine-1-carbonyl]-1-benzothiophen-2-yl]urea
CID 89213356
1-ethyl-3-[3-[4-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]thieno[3,2-b]pyridin-2-yl]urea
CID 53322666
1-ethyl-3-[3-[4-[3-(3-methoxypropyl)-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl]piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea
CID 59373556
1-ethyl-3-[3-[4-(3-methoxyphenyl)sulfonylpiperazine-1-carbonyl]-1-benzothiophen-2-yl]urea
CID 25027283
1-ethyl-3-[3-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-1-benzothiophen-2-yl]urea
CID 59312056
[4-[4-(anthracene-9-carbonyl)piperazin-1-yl]piperidin-1-yl]-cyclohexylmethanone
CID 46880209
[3-[4-(3-ethyl-2,4-dioxo-1-thia-3,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea
CID 59373310
1-ethyl-3-[3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea
CID 24957449

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea;(Z)-but-2-enedioic acid?
The IUPAC name of 1-[3-[4-[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea;(Z)-but-2-enedioic acid (CID 56672906) is 1-[3-[4-[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea;(Z)-but-2-enedioic acid.
What is the SMILES notation for 1-[3-[4-[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea;(Z)-but-2-enedioic acid?
The canonical SMILES for 1-[3-[4-[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea;(Z)-but-2-enedioic acid is CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCN(C2CCN(C(=O)C3CCN(C(C)=O)CC3)CC2)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 1-[3-[4-[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea;(Z)-but-2-enedioic acid?
The InChIKey is TWFTWRZNJUNHRU-BTJKTKAUSA-N. The full InChI is InChI=1S/C29H40N6O4S.C4H4O4/c1-3-30-29(39)31-26-25(23-6-4-5-7-24(23)40-26)28(38)35-18-16-33(17-19-35)22-10-14-34(15-11-22)27(37)21-8-12-32(13-9-21)20(2)36;5-3(6)1-2-4(7)8/h4-7,21-22H,3,8-19H2,1-2H3,(H2,30,31,39);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 1-[3-[4-[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea;(Z)-but-2-enedioic acid?
1-[3-[4-[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea;(Z)-but-2-enedioic acid has a molecular weight of 684.82 g/mol, XLogP of 2.76, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea;(Z)-but-2-enedioic acid is sourced from PubChem (CID 56672906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).