3-[(3S)-1-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl]piperidin-3-yl]propanoic acid

C18H21BrN2O3S — CID 124700424

IUPAC3-[(3S)-1-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCN(C(=O)CCc2nc3cc(Br)ccc3s2)C1
InChIInChI=1S/C18H21BrN2O3S/c19-13-4-5-15-14(10-13)20-16(25-15)6-7-17(22)21-9-1-2-12(11-21)3-8-18(23)24/h4-5,10,12H,1-3,6-9,11H2,(H,23,24)/t12-/m0/s1
InChIKeyJWYYVRUALJDXDG-LBPRGKRZSA-N
MW425.35 g/mol
LogP4.09
Rot. Bonds6

About 3-[(3S)-1-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl]piperidin-3-yl]propanoic acid

3-[(3S)-1-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl]piperidin-3-yl]propanoic acid (PubChem CID 124700424) has the molecular formula C18H21BrN2O3S and a molecular weight of 425.35 g/mol. Its IUPAC name is 3-[(3S)-1-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-1-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl]piperidin-3-yl]propanoic acid
PubChem CID124700424
Molecular FormulaC18H21BrN2O3S
Molecular Weight425.35 g/mol
Exact Mass424.05
IUPAC Name3-[(3S)-1-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCN(C(=O)CCc2nc3cc(Br)ccc3s2)C1
InChIInChI=1S/C18H21BrN2O3S/c19-13-4-5-15-14(10-13)20-16(25-15)6-7-17(22)21-9-1-2-12(11-21)3-8-18(23)24/h4-5,10,12H,1-3,6-9,11H2,(H,23,24)/t12-/m0/s1
InChIKeyJWYYVRUALJDXDG-LBPRGKRZSA-N
XLogP4.09
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.35
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-3-(5-bromo-1,3-benzothiazol-2-yl)propan-1-one;dihydrochloride
CID 119413025
3-[1-(6-bromonaphthalene-2-carbonyl)piperidin-3-yl]propanoic acid
CID 120689631
3-[(3R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-yl]propanoic acid
CID 124701500
3-[(3S)-1-[3-(5-chlorothiophen-2-yl)propanoyl]piperidin-3-yl]propanoic acid
CID 97338880
3-[1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]propanoic acid
CID 120536676
3-[(3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperidin-3-yl]propanoic acid
CID 124686233
3-[(3S)-1-(4-bromo-2-methoxybenzoyl)piperidin-3-yl]propanoic acid
CID 124684718
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 60629326
3-[1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]piperidin-3-yl]propanoic acid
CID 120689666
3-(1,3-benzothiazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 55131918
3-[(3S)-1-(3-phenoxypropanoyl)piperidin-3-yl]propanoic acid
CID 124700081
3-[(3S)-1-[(1S,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 124700651

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S)-1-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl]piperidin-3-yl]propanoic acid (CID 124700424) is 3-[(3S)-1-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-1-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-1-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl]piperidin-3-yl]propanoic acid is O=C(O)CC[C@@H]1CCCN(C(=O)CCc2nc3cc(Br)ccc3s2)C1.
What is the InChIKey of 3-[(3S)-1-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl]piperidin-3-yl]propanoic acid?
The InChIKey is JWYYVRUALJDXDG-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21BrN2O3S/c19-13-4-5-15-14(10-13)20-16(25-15)6-7-17(22)21-9-1-2-12(11-21)3-8-18(23)24/h4-5,10,12H,1-3,6-9,11H2,(H,23,24)/t12-/m0/s1.
What are the key properties of 3-[(3S)-1-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl]piperidin-3-yl]propanoic acid?
3-[(3S)-1-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl]piperidin-3-yl]propanoic acid has a molecular weight of 425.35 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 124700424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).