2-[3-[[4-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid

C32H41N3O2S — CID 20672542

IUPAC2-[3-[[4-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
SMILESO=C(O)C(C1CCCCC1)N1CC(CN2CCC(Cc3nc4ccccc4s3)CC2)C(c2ccccc2)C1
InChIInChI=1S/C32H41N3O2S/c36-32(37)31(25-11-5-2-6-12-25)35-21-26(27(22-35)24-9-3-1-4-10-24)20-34-17-15-23(16-18-34)19-30-33-28-13-7-8-14-29(28)38-30/h1,3-4,7-10,13-14,23,25-27,31H,2,5-6,11-12,15-22H2,(H,36,37)
InChIKeyIUMUOUZCPQLBLM-UHFFFAOYSA-N
MW531.77 g/mol
LogP6.30
Rot. Bonds8

About 2-[3-[[4-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid

2-[3-[[4-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (PubChem CID 20672542) has the molecular formula C32H41N3O2S and a molecular weight of 531.77 g/mol. Its IUPAC name is 2-[3-[[4-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid.

Molecular Properties

Compound Name2-[3-[[4-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
PubChem CID20672542
Molecular FormulaC32H41N3O2S
Molecular Weight531.77 g/mol
Exact Mass531.29
IUPAC Name2-[3-[[4-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
SMILESO=C(O)C(C1CCCCC1)N1CC(CN2CCC(Cc3nc4ccccc4s3)CC2)C(c2ccccc2)C1
InChIInChI=1S/C32H41N3O2S/c36-32(37)31(25-11-5-2-6-12-25)35-21-26(27(22-35)24-9-3-1-4-10-24)20-34-17-15-23(16-18-34)19-30-33-28-13-7-8-14-29(28)38-30/h1,3-4,7-10,13-14,23,25-27,31H,2,5-6,11-12,15-22H2,(H,36,37)
InChIKeyIUMUOUZCPQLBLM-UHFFFAOYSA-N
XLogP6.30
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.77
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]acetic acid
CID 20664167
2-[3-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 20664207
(2R)-2-[(3S,4S)-3-[[4-(benzotriazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 20664159
(2R)-2-cyclohexyl-2-[(4S)-3-phenyl-4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]acetic acid
CID 59959093
2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 20672484
2-cyclohexyl-2-[3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 20672574
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[5-[difluoro(phenyl)methyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 59959057
(2R)-2-cyclopropyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
CID 501059
(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 59959049
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(5-fluorobenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 20664142
2-cyclohexyl-2-[3-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-(2-phenylethyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 18342595
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[ethyl(2-phenylethoxycarbonyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 59895060

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The IUPAC name of 2-[3-[[4-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (CID 20672542) is 2-[3-[[4-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid.
What is the SMILES notation for 2-[3-[[4-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The canonical SMILES for 2-[3-[[4-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is O=C(O)C(C1CCCCC1)N1CC(CN2CCC(Cc3nc4ccccc4s3)CC2)C(c2ccccc2)C1.
What is the InChIKey of 2-[3-[[4-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The InChIKey is IUMUOUZCPQLBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O2S/c36-32(37)31(25-11-5-2-6-12-25)35-21-26(27(22-35)24-9-3-1-4-10-24)20-34-17-15-23(16-18-34)19-30-33-28-13-7-8-14-29(28)38-30/h1,3-4,7-10,13-14,23,25-27,31H,2,5-6,11-12,15-22H2,(H,36,37).
What are the key properties of 2-[3-[[4-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
2-[3-[[4-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid has a molecular weight of 531.77 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is sourced from PubChem (CID 20672542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).