[4-(4-bromo-1,3-thiazol-5-yl)-4-hydroxypiperidin-1-yl]-[(1R,2S)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone

C17H19BrN2O2S2 — CID 100652586

IUPAC[4-(4-bromo-1,3-thiazol-5-yl)-4-hydroxypiperidin-1-yl]-[(1R,2S)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone
SMILESCc1ccc([C@H]2C[C@H]2C(=O)N2CCC(O)(c3scnc3Br)CC2)s1
InChIInChI=1S/C17H19BrN2O2S2/c1-10-2-3-13(24-10)11-8-12(11)16(21)20-6-4-17(22,5-7-20)14-15(18)19-9-23-14/h2-3,9,11-12,22H,4-8H2,1H3/t11-,12+/m0/s1
InChIKeyRSTUPQXNTUQBMX-NWDGAFQWSA-N
MW427.39 g/mol
LogP3.89
Rot. Bonds3

About [4-(4-bromo-1,3-thiazol-5-yl)-4-hydroxypiperidin-1-yl]-[(1R,2S)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone

[4-(4-bromo-1,3-thiazol-5-yl)-4-hydroxypiperidin-1-yl]-[(1R,2S)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone (PubChem CID 100652586) has the molecular formula C17H19BrN2O2S2 and a molecular weight of 427.39 g/mol. Its IUPAC name is [4-(4-bromo-1,3-thiazol-5-yl)-4-hydroxypiperidin-1-yl]-[(1R,2S)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone.

Molecular Properties

Compound Name[4-(4-bromo-1,3-thiazol-5-yl)-4-hydroxypiperidin-1-yl]-[(1R,2S)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone
PubChem CID100652586
Molecular FormulaC17H19BrN2O2S2
Molecular Weight427.39 g/mol
Exact Mass426.01
IUPAC Name[4-(4-bromo-1,3-thiazol-5-yl)-4-hydroxypiperidin-1-yl]-[(1R,2S)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone
SMILESCc1ccc([C@H]2C[C@H]2C(=O)N2CCC(O)(c3scnc3Br)CC2)s1
InChIInChI=1S/C17H19BrN2O2S2/c1-10-2-3-13(24-10)11-8-12(11)16(21)20-6-4-17(22,5-7-20)14-15(18)19-9-23-14/h2-3,9,11-12,22H,4-8H2,1H3/t11-,12+/m0/s1
InChIKeyRSTUPQXNTUQBMX-NWDGAFQWSA-N
XLogP3.89
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-bromo-1,3-thiazol-5-yl)-4-hydroxypiperidin-1-yl]-[(1R,2S)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone?
The IUPAC name of [4-(4-bromo-1,3-thiazol-5-yl)-4-hydroxypiperidin-1-yl]-[(1R,2S)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone (CID 100652586) is [4-(4-bromo-1,3-thiazol-5-yl)-4-hydroxypiperidin-1-yl]-[(1R,2S)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone.
What is the SMILES notation for [4-(4-bromo-1,3-thiazol-5-yl)-4-hydroxypiperidin-1-yl]-[(1R,2S)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone?
The canonical SMILES for [4-(4-bromo-1,3-thiazol-5-yl)-4-hydroxypiperidin-1-yl]-[(1R,2S)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone is Cc1ccc([C@H]2C[C@H]2C(=O)N2CCC(O)(c3scnc3Br)CC2)s1.
What is the InChIKey of [4-(4-bromo-1,3-thiazol-5-yl)-4-hydroxypiperidin-1-yl]-[(1R,2S)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone?
The InChIKey is RSTUPQXNTUQBMX-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H19BrN2O2S2/c1-10-2-3-13(24-10)11-8-12(11)16(21)20-6-4-17(22,5-7-20)14-15(18)19-9-23-14/h2-3,9,11-12,22H,4-8H2,1H3/t11-,12+/m0/s1.
What are the key properties of [4-(4-bromo-1,3-thiazol-5-yl)-4-hydroxypiperidin-1-yl]-[(1R,2S)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone?
[4-(4-bromo-1,3-thiazol-5-yl)-4-hydroxypiperidin-1-yl]-[(1R,2S)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone has a molecular weight of 427.39 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromo-1,3-thiazol-5-yl)-4-hydroxypiperidin-1-yl]-[(1R,2S)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone is sourced from PubChem (CID 100652586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).