1-(3-acetylphenyl)-3-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzothiophen-5-yl]urea;3-phenylpropanoic acid

C36H43N3O4S — CID 19064560

IUPAC1-(3-acetylphenyl)-3-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzothiophen-5-yl]urea;3-phenylpropanoic acid
SMILESCCCC(C)N1CCC(c2csc3ccc(NC(=O)Nc4cccc(C(C)=O)c4)cc23)CC1.O=C(O)CCc1ccccc1
InChIInChI=1S/C27H33N3O2S.C9H10O2/c1-4-6-18(2)30-13-11-20(12-14-30)25-17-33-26-10-9-23(16-24(25)26)29-27(32)28-22-8-5-7-21(15-22)19(3)31;10-9(11)7-6-8-4-2-1-3-5-8/h5,7-10,15-18,20H,4,6,11-14H2,1-3H3,(H2,28,29,32);1-5H,6-7H2,(H,10,11)
InChIKeyZNQMOPHWZYFWSY-UHFFFAOYSA-N
MW613.82 g/mol
LogP8.82
Rot. Bonds10

About 1-(3-acetylphenyl)-3-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzothiophen-5-yl]urea;3-phenylpropanoic acid

1-(3-acetylphenyl)-3-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzothiophen-5-yl]urea;3-phenylpropanoic acid (PubChem CID 19064560) has the molecular formula C36H43N3O4S and a molecular weight of 613.82 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzothiophen-5-yl]urea;3-phenylpropanoic acid.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzothiophen-5-yl]urea;3-phenylpropanoic acid
PubChem CID19064560
Molecular FormulaC36H43N3O4S
Molecular Weight613.82 g/mol
Exact Mass613.30
IUPAC Name1-(3-acetylphenyl)-3-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzothiophen-5-yl]urea;3-phenylpropanoic acid
SMILESCCCC(C)N1CCC(c2csc3ccc(NC(=O)Nc4cccc(C(C)=O)c4)cc23)CC1.O=C(O)CCc1ccccc1
InChIInChI=1S/C27H33N3O2S.C9H10O2/c1-4-6-18(2)30-13-11-20(12-14-30)25-17-33-26-10-9-23(16-24(25)26)29-27(32)28-22-8-5-7-21(15-22)19(3)31;10-9(11)7-6-8-4-2-1-3-5-8/h5,7-10,15-18,20H,4,6,11-14H2,1-3H3,(H2,28,29,32);1-5H,6-7H2,(H,10,11)
InChIKeyZNQMOPHWZYFWSY-UHFFFAOYSA-N
XLogP8.82
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.82
LogP ≤ 58.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyano-N-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzothiophen-5-yl]benzamide
CID 54375494
N-(3-acetylphenyl)-2-(4-benzylpiperidin-1-yl)propanamide
CID 84868889
2-ethyl-N-[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzothiophen-5-yl]benzamide
CID 19064722
propyl 4-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzothiophen-5-yl]amino]-4-oxobutanoate
CID 54476294
[5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-fluorophenyl] thiohypofluorite
CID 145278472
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-phenylpropanoate
CID 7654441
1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3-pyridin-4-yloxyphenyl)urea
CID 126711747
3-[3-[(1-methyl-2,3-dihydroindol-6-yl)carbamoylamino]phenyl]propanoic acid
CID 122088927
2-propoxyethyl N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate
CID 57251164
1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethoxy)phenyl]urea
CID 126711574
[5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-methylphenyl]azanium;methanol
CID 145278475
1-benzyl-3-(3,5-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711695

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzothiophen-5-yl]urea;3-phenylpropanoic acid?
The IUPAC name of 1-(3-acetylphenyl)-3-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzothiophen-5-yl]urea;3-phenylpropanoic acid (CID 19064560) is 1-(3-acetylphenyl)-3-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzothiophen-5-yl]urea;3-phenylpropanoic acid.
What is the SMILES notation for 1-(3-acetylphenyl)-3-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzothiophen-5-yl]urea;3-phenylpropanoic acid?
The canonical SMILES for 1-(3-acetylphenyl)-3-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzothiophen-5-yl]urea;3-phenylpropanoic acid is CCCC(C)N1CCC(c2csc3ccc(NC(=O)Nc4cccc(C(C)=O)c4)cc23)CC1.O=C(O)CCc1ccccc1.
What is the InChIKey of 1-(3-acetylphenyl)-3-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzothiophen-5-yl]urea;3-phenylpropanoic acid?
The InChIKey is ZNQMOPHWZYFWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2S.C9H10O2/c1-4-6-18(2)30-13-11-20(12-14-30)25-17-33-26-10-9-23(16-24(25)26)29-27(32)28-22-8-5-7-21(15-22)19(3)31;10-9(11)7-6-8-4-2-1-3-5-8/h5,7-10,15-18,20H,4,6,11-14H2,1-3H3,(H2,28,29,32);1-5H,6-7H2,(H,10,11).
What are the key properties of 1-(3-acetylphenyl)-3-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzothiophen-5-yl]urea;3-phenylpropanoic acid?
1-(3-acetylphenyl)-3-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzothiophen-5-yl]urea;3-phenylpropanoic acid has a molecular weight of 613.82 g/mol, XLogP of 8.82, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzothiophen-5-yl]urea;3-phenylpropanoic acid is sourced from PubChem (CID 19064560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).