1-[(2S)-2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]ethanone

C19H30BN3O3S — CID 99884352

IUPAC1-[(2S)-2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC[C@H]1CCSc1ncc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C19H30BN3O3S/c1-14(24)23-10-7-6-8-16(23)9-11-27-17-21-12-15(13-22-17)20-25-18(2,3)19(4,5)26-20/h12-13,16H,6-11H2,1-5H3/t16-/m0/s1
InChIKeySIZPSVVVAYEBGZ-INIZCTEOSA-N
MW391.35 g/mol
LogP2.66
Rot. Bonds5

About 1-[(2S)-2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]ethanone

1-[(2S)-2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]ethanone (PubChem CID 99884352) has the molecular formula C19H30BN3O3S and a molecular weight of 391.35 g/mol. Its IUPAC name is 1-[(2S)-2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]ethanone
PubChem CID99884352
Molecular FormulaC19H30BN3O3S
Molecular Weight391.35 g/mol
Exact Mass391.21
IUPAC Name1-[(2S)-2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC[C@H]1CCSc1ncc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C19H30BN3O3S/c1-14(24)23-10-7-6-8-16(23)9-11-27-17-21-12-15(13-22-17)20-25-18(2,3)19(4,5)26-20/h12-13,16H,6-11H2,1-5H3/t16-/m0/s1
InChIKeySIZPSVVVAYEBGZ-INIZCTEOSA-N
XLogP2.66
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,3-dihydroxy-1-[(2R)-2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]propan-1-one
CID 99867793
1-[(2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanone
CID 99884339
tert-butyl 2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidine-1-carboxylate
CID 71631605
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]butan-2-yl]carbamate
CID 99884726
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]butan-2-yl]carbamate
CID 99884714
1-[(3S)-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]ethanone
CID 99884279
2-chloro-1-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]ethanone
CID 71634165
(2R)-2,3-dihydroxy-1-[(2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]propan-1-one
CID 99867768
tert-butyl (2S)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidine-1-carboxylate
CID 99884443
2-[(2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanamine
CID 99867774
1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]ethanone
CID 71628979
(2R)-2,3-dihydroxy-1-[4-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]propan-1-one
CID 99867832

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]ethanone (CID 99884352) is 1-[(2S)-2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]ethanone is CC(=O)N1CCCC[C@H]1CCSc1ncc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 1-[(2S)-2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]ethanone?
The InChIKey is SIZPSVVVAYEBGZ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H30BN3O3S/c1-14(24)23-10-7-6-8-16(23)9-11-27-17-21-12-15(13-22-17)20-25-18(2,3)19(4,5)26-20/h12-13,16H,6-11H2,1-5H3/t16-/m0/s1.
What are the key properties of 1-[(2S)-2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]ethanone?
1-[(2S)-2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]ethanone has a molecular weight of 391.35 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 99884352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).