2-aminobenzenethiol;piperidine-4-carboxylic acid;2-piperidin-4-yl-1,3-benzothiazole

C24H32N4O2S2 — CID 158462930

IUPAC2-aminobenzenethiol;piperidine-4-carboxylic acid;2-piperidin-4-yl-1,3-benzothiazole
SMILESNc1ccccc1S.O=C(O)C1CCNCC1.c1ccc2sc(C3CCNCC3)nc2c1
InChIInChI=1S/C12H14N2S.C6H11NO2.C6H7NS/c1-2-4-11-10(3-1)14-12(15-11)9-5-7-13-8-6-9;8-6(9)5-1-3-7-4-2-5;7-5-3-1-2-4-6(5)8/h1-4,9,13H,5-8H2;5,7H,1-4H2,(H,8,9);1-4,8H,7H2
InChIKeyHFKFQDZBZDTOMN-UHFFFAOYSA-N
MW472.68 g/mol
LogP4.39
Rot. Bonds2

About 2-aminobenzenethiol;piperidine-4-carboxylic acid;2-piperidin-4-yl-1,3-benzothiazole

2-aminobenzenethiol;piperidine-4-carboxylic acid;2-piperidin-4-yl-1,3-benzothiazole (PubChem CID 158462930) has the molecular formula C24H32N4O2S2 and a molecular weight of 472.68 g/mol. Its IUPAC name is 2-aminobenzenethiol;piperidine-4-carboxylic acid;2-piperidin-4-yl-1,3-benzothiazole.

Molecular Properties

Compound Name2-aminobenzenethiol;piperidine-4-carboxylic acid;2-piperidin-4-yl-1,3-benzothiazole
PubChem CID158462930
Molecular FormulaC24H32N4O2S2
Molecular Weight472.68 g/mol
Exact Mass472.20
IUPAC Name2-aminobenzenethiol;piperidine-4-carboxylic acid;2-piperidin-4-yl-1,3-benzothiazole
SMILESNc1ccccc1S.O=C(O)C1CCNCC1.c1ccc2sc(C3CCNCC3)nc2c1
InChIInChI=1S/C12H14N2S.C6H11NO2.C6H7NS/c1-2-4-11-10(3-1)14-12(15-11)9-5-7-13-8-6-9;8-6(9)5-1-3-7-4-2-5;7-5-3-1-2-4-6(5)8/h1-4,9,13H,5-8H2;5,7H,1-4H2,(H,8,9);1-4,8H,7H2
InChIKeyHFKFQDZBZDTOMN-UHFFFAOYSA-N
XLogP4.39
TPSA100.27 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.68
LogP ≤ 54.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid
CID 103551576
2-piperidin-4-yl-1,3-benzothiazole-6-carbaldehyde
CID 169226523
N-(1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 24705272
methyl 4-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 102537570
(2S)-3-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 66838715
5-methyl-2-piperidin-4-yl-1,3-benzothiazol-6-amine
CID 82383726
4-(1,3-benzothiazol-2-yl)cyclohexan-1-one
CID 116999899
(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-carbamoyl-2-phenylacetamide
CID 8832281
2-[(3S)-piperidin-3-yl]-1,3-benzothiazole
CID 2121164
2-cyclopropyl-5-piperidin-4-yl-1,3-benzothiazole
CID 117399909
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methoxypiperidin-4-yl)methanone
CID 119830434
N-[2-(1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide;hydrochloride
CID 119270096

Frequently Asked Questions

What is the IUPAC name of 2-aminobenzenethiol;piperidine-4-carboxylic acid;2-piperidin-4-yl-1,3-benzothiazole?
The IUPAC name of 2-aminobenzenethiol;piperidine-4-carboxylic acid;2-piperidin-4-yl-1,3-benzothiazole (CID 158462930) is 2-aminobenzenethiol;piperidine-4-carboxylic acid;2-piperidin-4-yl-1,3-benzothiazole.
What is the SMILES notation for 2-aminobenzenethiol;piperidine-4-carboxylic acid;2-piperidin-4-yl-1,3-benzothiazole?
The canonical SMILES for 2-aminobenzenethiol;piperidine-4-carboxylic acid;2-piperidin-4-yl-1,3-benzothiazole is Nc1ccccc1S.O=C(O)C1CCNCC1.c1ccc2sc(C3CCNCC3)nc2c1.
What is the InChIKey of 2-aminobenzenethiol;piperidine-4-carboxylic acid;2-piperidin-4-yl-1,3-benzothiazole?
The InChIKey is HFKFQDZBZDTOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S.C6H11NO2.C6H7NS/c1-2-4-11-10(3-1)14-12(15-11)9-5-7-13-8-6-9;8-6(9)5-1-3-7-4-2-5;7-5-3-1-2-4-6(5)8/h1-4,9,13H,5-8H2;5,7H,1-4H2,(H,8,9);1-4,8H,7H2.
What are the key properties of 2-aminobenzenethiol;piperidine-4-carboxylic acid;2-piperidin-4-yl-1,3-benzothiazole?
2-aminobenzenethiol;piperidine-4-carboxylic acid;2-piperidin-4-yl-1,3-benzothiazole has a molecular weight of 472.68 g/mol, XLogP of 4.39, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzenethiol;piperidine-4-carboxylic acid;2-piperidin-4-yl-1,3-benzothiazole is sourced from PubChem (CID 158462930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).