4-imidazol-1-yl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid

C18H21N3O3S — CID 70785887

IUPAC4-imidazol-1-yl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid
SMILESO=C(c1cc2c(s1)CCCC2)N1CCC(C(=O)O)(n2ccnc2)CC1
InChIInChI=1S/C18H21N3O3S/c22-16(15-11-13-3-1-2-4-14(13)25-15)20-8-5-18(6-9-20,17(23)24)21-10-7-19-12-21/h7,10-12H,1-6,8-9H2,(H,23,24)
InChIKeyJIFUXOBVLKVXRI-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.54
Rot. Bonds3

About 4-imidazol-1-yl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid

4-imidazol-1-yl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid (PubChem CID 70785887) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 4-imidazol-1-yl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-imidazol-1-yl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid
PubChem CID70785887
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name4-imidazol-1-yl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid
SMILESO=C(c1cc2c(s1)CCCC2)N1CCC(C(=O)O)(n2ccnc2)CC1
InChIInChI=1S/C18H21N3O3S/c22-16(15-11-13-3-1-2-4-14(13)25-15)20-8-5-18(6-9-20,17(23)24)21-10-7-19-12-21/h7,10-12H,1-6,8-9H2,(H,23,24)
InChIKeyJIFUXOBVLKVXRI-UHFFFAOYSA-N
XLogP2.54
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-imidazol-1-yl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid with MolForge

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Related Compounds

1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119250756
4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80703397
(4-hydroxy-4-methylpiperidin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 80707284
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80706890
6-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175427
4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 9254705
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl(pyrrolidin-1-yl)methanone
CID 60644343
phenyl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 7792036
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103745626
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[(3S)-3-imidazol-1-ylpiperidin-1-yl]methanone
CID 95314051
2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetic acid
CID 43521458
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226250

Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-yl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-imidazol-1-yl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid (CID 70785887) is 4-imidazol-1-yl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-imidazol-1-yl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-imidazol-1-yl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid is O=C(c1cc2c(s1)CCCC2)N1CCC(C(=O)O)(n2ccnc2)CC1.
What is the InChIKey of 4-imidazol-1-yl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid?
The InChIKey is JIFUXOBVLKVXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c22-16(15-11-13-3-1-2-4-14(13)25-15)20-8-5-18(6-9-20,17(23)24)21-10-7-19-12-21/h7,10-12H,1-6,8-9H2,(H,23,24).
What are the key properties of 4-imidazol-1-yl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid?
4-imidazol-1-yl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid has a molecular weight of 359.45 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-yl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 70785887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).