1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]piperidin-2-amine

C19H26N4O2S — CID 68711513

IUPAC1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]piperidin-2-amine
SMILESNC1CCCCN1CCN1c2ccccc2N(c2ccccc2)S1(O)O
InChIInChI=1S/C19H26N4O2S/c20-19-12-6-7-13-21(19)14-15-22-17-10-4-5-11-18(17)23(26(22,24)25)16-8-2-1-3-9-16/h1-5,8-11,19,24-25H,6-7,12-15,20H2
InChIKeyCDKRQEHLXTWTCR-UHFFFAOYSA-N
MW374.51 g/mol
LogP4.00
Rot. Bonds4

About 1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]piperidin-2-amine

1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]piperidin-2-amine (PubChem CID 68711513) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is 1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]piperidin-2-amine.

Molecular Properties

Compound Name1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]piperidin-2-amine
PubChem CID68711513
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]piperidin-2-amine
SMILESNC1CCCCN1CCN1c2ccccc2N(c2ccccc2)S1(O)O
InChIInChI=1S/C19H26N4O2S/c20-19-12-6-7-13-21(19)14-15-22-17-10-4-5-11-18(17)23(26(22,24)25)16-8-2-1-3-9-16/h1-5,8-11,19,24-25H,6-7,12-15,20H2
InChIKeyCDKRQEHLXTWTCR-UHFFFAOYSA-N
XLogP4.00
TPSA76.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]-N-methylpiperidin-2-amine;dihydrochloride
CID 68714929
[1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]pyrrolidin-3-yl]methanamine;dihydrochloride
CID 68712674
1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]-N-methylpiperidin-4-amine;dihydrochloride
CID 68715126
1-[2-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethyl]-N-methylpiperidin-2-amine;dihydrochloride
CID 68713321
N-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]piperidin-4-amine;dihydrochloride
CID 69250571
(2R)-1-benzylpiperidin-2-amine
CID 97050484
N-[2-[2-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethoxy]ethyl]cyclopentanamine
CID 68711067
4-(2-aminopiperidin-1-yl)butanoic acid
CID 77220070
3-phenyl-1-(2-piperidin-2-ylethyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide
CID 24937509
[(2R)-1-(2-phenylethyl)piperidin-2-yl]methanol
CID 26457952
3-amino-1-phenylazepan-2-one
CID 59657864
2-(2-phenylpiperidin-1-yl)ethanamine
CID 69157822

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]piperidin-2-amine?
The IUPAC name of 1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]piperidin-2-amine (CID 68711513) is 1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]piperidin-2-amine.
What is the SMILES notation for 1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]piperidin-2-amine?
The canonical SMILES for 1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]piperidin-2-amine is NC1CCCCN1CCN1c2ccccc2N(c2ccccc2)S1(O)O.
What is the InChIKey of 1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]piperidin-2-amine?
The InChIKey is CDKRQEHLXTWTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S/c20-19-12-6-7-13-21(19)14-15-22-17-10-4-5-11-18(17)23(26(22,24)25)16-8-2-1-3-9-16/h1-5,8-11,19,24-25H,6-7,12-15,20H2.
What are the key properties of 1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]piperidin-2-amine?
1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]piperidin-2-amine has a molecular weight of 374.51 g/mol, XLogP of 4.00, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]piperidin-2-amine is sourced from PubChem (CID 68711513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).