(3S)-N-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-1-(1,3-benzothiazol-2-yl)piperidin-3-amine

C24H28N4O2S — CID 26411291

IUPAC(3S)-N-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-1-(1,3-benzothiazol-2-yl)piperidin-3-amine
SMILESc1ccc2sc(N3CCC[C@H](NC4CCN(c5ccc6c(c5)OCO6)CC4)C3)nc2c1
InChIInChI=1S/C24H28N4O2S/c1-2-6-23-20(5-1)26-24(31-23)28-11-3-4-18(15-28)25-17-9-12-27(13-10-17)19-7-8-21-22(14-19)30-16-29-21/h1-2,5-8,14,17-18,25H,3-4,9-13,15-16H2/t18-/m0/s1
InChIKeyLEWGBCZYHISRKZ-SFHVURJKSA-N
MW436.58 g/mol
LogP4.25
Rot. Bonds4

About (3S)-N-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-1-(1,3-benzothiazol-2-yl)piperidin-3-amine

(3S)-N-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-1-(1,3-benzothiazol-2-yl)piperidin-3-amine (PubChem CID 26411291) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is (3S)-N-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-1-(1,3-benzothiazol-2-yl)piperidin-3-amine.

Molecular Properties

Compound Name(3S)-N-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-1-(1,3-benzothiazol-2-yl)piperidin-3-amine
PubChem CID26411291
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name(3S)-N-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-1-(1,3-benzothiazol-2-yl)piperidin-3-amine
SMILESc1ccc2sc(N3CCC[C@H](NC4CCN(c5ccc6c(c5)OCO6)CC4)C3)nc2c1
InChIInChI=1S/C24H28N4O2S/c1-2-6-23-20(5-1)26-24(31-23)28-11-3-4-18(15-28)25-17-9-12-27(13-10-17)19-7-8-21-22(14-19)30-16-29-21/h1-2,5-8,14,17-18,25H,3-4,9-13,15-16H2/t18-/m0/s1
InChIKeyLEWGBCZYHISRKZ-SFHVURJKSA-N
XLogP4.25
TPSA49.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 5296810
1-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]ethanol
CID 133397784
N-(1,3-benzodioxol-5-ylmethyl)-1-(1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 3222648
1-(1,3-benzodioxol-5-yl)-N-benzylpiperidin-3-amine
CID 83993803
5-acetyl-N-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]thiophene-2-carboxamide
CID 26320561
5-acetyl-N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]thiophene-2-carboxamide
CID 45228990
1-(1,3-benzothiazol-2-yl)-N,N-dimethylpyrrolidin-3-amine
CID 141142598
N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methylbutanamide
CID 56896130
1-(1,3-benzothiazol-2-yl)piperidine-3-carbaldehyde
CID 62664339
1-(1,3-benzothiazol-2-yl)pyrrolidin-3-amine
CID 62068037
(E)-3-(1,3-benzodioxol-5-yl)-N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]prop-2-enamide
CID 121109285
2-[[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino]pyridine-3-carbonitrile
CID 70733932

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-1-(1,3-benzothiazol-2-yl)piperidin-3-amine?
The IUPAC name of (3S)-N-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-1-(1,3-benzothiazol-2-yl)piperidin-3-amine (CID 26411291) is (3S)-N-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-1-(1,3-benzothiazol-2-yl)piperidin-3-amine.
What is the SMILES notation for (3S)-N-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-1-(1,3-benzothiazol-2-yl)piperidin-3-amine?
The canonical SMILES for (3S)-N-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-1-(1,3-benzothiazol-2-yl)piperidin-3-amine is c1ccc2sc(N3CCC[C@H](NC4CCN(c5ccc6c(c5)OCO6)CC4)C3)nc2c1.
What is the InChIKey of (3S)-N-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-1-(1,3-benzothiazol-2-yl)piperidin-3-amine?
The InChIKey is LEWGBCZYHISRKZ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-2-6-23-20(5-1)26-24(31-23)28-11-3-4-18(15-28)25-17-9-12-27(13-10-17)19-7-8-21-22(14-19)30-16-29-21/h1-2,5-8,14,17-18,25H,3-4,9-13,15-16H2/t18-/m0/s1.
What are the key properties of (3S)-N-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-1-(1,3-benzothiazol-2-yl)piperidin-3-amine?
(3S)-N-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-1-(1,3-benzothiazol-2-yl)piperidin-3-amine has a molecular weight of 436.58 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-1-(1,3-benzothiazol-2-yl)piperidin-3-amine is sourced from PubChem (CID 26411291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).