2-[1-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid

C29H39N5O5S — CID 70851216

IUPAC2-[1-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(c2ccc(C(=O)NC3CCCCC3)c(N3CCN(S(=O)(=O)c4ccccc4)CC3)n2)C1
InChIInChI=1S/C29H39N5O5S/c35-27(36)20-22-8-7-15-33(21-22)26-14-13-25(29(37)30-23-9-3-1-4-10-23)28(31-26)32-16-18-34(19-17-32)40(38,39)24-11-5-2-6-12-24/h2,5-6,11-14,22-23H,1,3-4,7-10,15-21H2,(H,30,37)(H,35,36)
InChIKeyKVTZEZSPIHYJTE-UHFFFAOYSA-N
MW569.73 g/mol
LogP3.35
Rot. Bonds8

About 2-[1-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid

2-[1-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 70851216) has the molecular formula C29H39N5O5S and a molecular weight of 569.73 g/mol. Its IUPAC name is 2-[1-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID70851216
Molecular FormulaC29H39N5O5S
Molecular Weight569.73 g/mol
Exact Mass569.27
IUPAC Name2-[1-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(c2ccc(C(=O)NC3CCCCC3)c(N3CCN(S(=O)(=O)c4ccccc4)CC3)n2)C1
InChIInChI=1S/C29H39N5O5S/c35-27(36)20-22-8-7-15-33(21-22)26-14-13-25(29(37)30-23-9-3-1-4-10-23)28(31-26)32-16-18-34(19-17-32)40(38,39)24-11-5-2-6-12-24/h2,5-6,11-14,22-23H,1,3-4,7-10,15-21H2,(H,30,37)(H,35,36)
InChIKeyKVTZEZSPIHYJTE-UHFFFAOYSA-N
XLogP3.35
TPSA123.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.73
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[1-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid with MolForge

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Related Compounds

2-[1-[5-(cyclohexylcarbamoyl)-6-piperazin-1-yl-2-pyridinyl]piperidin-3-yl]acetic acid
CID 67231939
2-[1-[5-(cyclohexylcarbamoyl)-6-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 72572944
2-[(3S)-1-[6-cyclobutyloxy-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 162661512
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methylcyclopropyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 162660053
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methoxyphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 162671602
2-[1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid
CID 67231185
2-[1-[6-[2-(4-chlorophenyl)ethylamino]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 71101569
3-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]propanoic acid;2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid
CID 162253105
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(3-methoxyphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 162650084
2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-[methyl(2-phenylethyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[methyl(propyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-pyrrolidin-1-yl-2-pyridinyl]piperidin-3-yl]acetic acid
CID 87318211
methyl 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-phenylethylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetate
CID 59830718
2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-cyclopropyl-2-pyridinyl]piperidin-3-yl]acetic acid
CID 59830696

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid (CID 70851216) is 2-[1-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid is O=C(O)CC1CCCN(c2ccc(C(=O)NC3CCCCC3)c(N3CCN(S(=O)(=O)c4ccccc4)CC3)n2)C1.
What is the InChIKey of 2-[1-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is KVTZEZSPIHYJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O5S/c35-27(36)20-22-8-7-15-33(21-22)26-14-13-25(29(37)30-23-9-3-1-4-10-23)28(31-26)32-16-18-34(19-17-32)40(38,39)24-11-5-2-6-12-24/h2,5-6,11-14,22-23H,1,3-4,7-10,15-21H2,(H,30,37)(H,35,36).
What are the key properties of 2-[1-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[1-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 569.73 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70851216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).