2-[[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carbonyl]-methylamino]-3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]pentanedioic acid

C47H51N5O8S2 — CID 175099704

IUPAC2-[[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carbonyl]-methylamino]-3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]pentanedioic acid
SMILESCN(C(=O)C1CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1)C(C(=O)O)C(CC(=O)O)C1CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C47H51N5O8S2/c1-50(44(55)33-21-26-52(27-22-33)28-29-58-34-14-16-36(17-15-34)60-47-49-39-7-3-5-9-41(39)62-47)43(45(56)57)37(30-42(53)54)32-19-24-51(25-20-32)23-18-31-10-12-35(13-11-31)59-46-48-38-6-2-4-8-40(38)61-46/h2-17,32-33,37,43H,18-30H2,1H3,(H,53,54)(H,56,57)
InChIKeyXYUCCSQDWMMAOZ-UHFFFAOYSA-N
MW878.09 g/mol
LogP8.54
Rot. Bonds18

About 2-[[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carbonyl]-methylamino]-3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]pentanedioic acid

2-[[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carbonyl]-methylamino]-3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]pentanedioic acid (PubChem CID 175099704) has the molecular formula C47H51N5O8S2 and a molecular weight of 878.09 g/mol. Its IUPAC name is 2-[[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carbonyl]-methylamino]-3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]pentanedioic acid.

Molecular Properties

Compound Name2-[[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carbonyl]-methylamino]-3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]pentanedioic acid
PubChem CID175099704
Molecular FormulaC47H51N5O8S2
Molecular Weight878.09 g/mol
Exact Mass877.32
IUPAC Name2-[[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carbonyl]-methylamino]-3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]pentanedioic acid
SMILESCN(C(=O)C1CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1)C(C(=O)O)C(CC(=O)O)C1CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C47H51N5O8S2/c1-50(44(55)33-21-26-52(27-22-33)28-29-58-34-14-16-36(17-15-34)60-47-49-39-7-3-5-9-41(39)62-47)43(45(56)57)37(30-42(53)54)32-19-24-51(25-20-32)23-18-31-10-12-35(13-11-31)59-46-48-38-6-2-4-8-40(38)61-46/h2-17,32-33,37,43H,18-30H2,1H3,(H,53,54)(H,56,57)
InChIKeyXYUCCSQDWMMAOZ-UHFFFAOYSA-N
XLogP8.54
TPSA154.86 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.09
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carbonyl]-methylamino]-3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]pentanedioic acid with MolForge

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Related Compounds

2-[[2-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]-2-oxoethyl]amino]acetic acid
CID 142756419
[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 151591767
2-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]phenoxy]-1,3-benzothiazole
CID 67303541
2-[4-[2-(azepan-1-yl)ethyl]phenoxy]-1,3-benzothiazole
CID 11451021
N-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]benzamide
CID 11248476
ethyl 2-(1,3-benzothiazol-2-yl)-2-[[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carbonyl]-methylamino]-2-[4-[2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]ethyl]phenoxy]acetate
CID 90834956
1-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-3-methylbenzimidazol-2-one
CID 11190909
tert-butyl N-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]carbamate
CID 59989100
2-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole
CID 91111020
1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidine-4-carboxamide;dihydrochloride
CID 69147289
3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 24901586
3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 67302558

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carbonyl]-methylamino]-3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]pentanedioic acid?
The IUPAC name of 2-[[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carbonyl]-methylamino]-3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]pentanedioic acid (CID 175099704) is 2-[[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carbonyl]-methylamino]-3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]pentanedioic acid.
What is the SMILES notation for 2-[[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carbonyl]-methylamino]-3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]pentanedioic acid?
The canonical SMILES for 2-[[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carbonyl]-methylamino]-3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]pentanedioic acid is CN(C(=O)C1CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1)C(C(=O)O)C(CC(=O)O)C1CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of 2-[[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carbonyl]-methylamino]-3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]pentanedioic acid?
The InChIKey is XYUCCSQDWMMAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51N5O8S2/c1-50(44(55)33-21-26-52(27-22-33)28-29-58-34-14-16-36(17-15-34)60-47-49-39-7-3-5-9-41(39)62-47)43(45(56)57)37(30-42(53)54)32-19-24-51(25-20-32)23-18-31-10-12-35(13-11-31)59-46-48-38-6-2-4-8-40(38)61-46/h2-17,32-33,37,43H,18-30H2,1H3,(H,53,54)(H,56,57).
What are the key properties of 2-[[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carbonyl]-methylamino]-3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]pentanedioic acid?
2-[[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carbonyl]-methylamino]-3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]pentanedioic acid has a molecular weight of 878.09 g/mol, XLogP of 8.54, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carbonyl]-methylamino]-3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]pentanedioic acid is sourced from PubChem (CID 175099704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).