cis-(1R,2R)-2-ethyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

C15H23BN2O3S — CID 164643981

IUPACcis-(1R,2R)-2-ethyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
SMILESCC[C@@H]1C[C@H]1C(=O)Nc1ncc(B2OC(C)(C)C(C)(C)O2)s1
InChIInChI=1S/C15H23BN2O3S/c1-6-9-7-10(9)12(19)18-13-17-8-11(22-13)16-20-14(2,3)15(4,5)21-16/h8-10H,6-7H2,1-5H3,(H,17,18,19)/t9-,10-/m1/s1
InChIKeyOKWBWTXEPXFKHH-NXEZZACHSA-N
MW322.24 g/mol
LogP2.43
Rot. Bonds4

About cis-(1R,2R)-2-ethyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

cis-(1R,2R)-2-ethyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 164643981) has the molecular formula C15H23BN2O3S and a molecular weight of 322.24 g/mol. Its IUPAC name is cis-(1R,2R)-2-ethyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-2-ethyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
PubChem CID164643981
Molecular FormulaC15H23BN2O3S
Molecular Weight322.24 g/mol
Exact Mass322.15
IUPAC Namecis-(1R,2R)-2-ethyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
SMILESCC[C@@H]1C[C@H]1C(=O)Nc1ncc(B2OC(C)(C)C(C)(C)O2)s1
InChIInChI=1S/C15H23BN2O3S/c1-6-9-7-10(9)12(19)18-13-17-8-11(22-13)16-20-14(2,3)15(4,5)21-16/h8-10H,6-7H2,1-5H3,(H,17,18,19)/t9-,10-/m1/s1
InChIKeyOKWBWTXEPXFKHH-NXEZZACHSA-N
XLogP2.43
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-ethylcyclopropanecarbonyl)amino]-1,3-thiazol-5-yl]boronic acid
CID 164656536
N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]hydroxylamine
CID 130053615
[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl] carbamate
CID 175058223
2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid
CID 114511489
N-(5-ethyl-1,3-thiazol-2-yl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 166218577
2-(2-methylpiperidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole
CID 66521513
2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]propan-2-ol
CID 86731681
1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperidin-4-one
CID 131439506
tert-butyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamic acid
CID 66687428
2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2969362
cis-(1R,2S)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 167944765
tri(propan-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]silane
CID 46318055

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-ethyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-2-ethyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (CID 164643981) is cis-(1R,2R)-2-ethyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-2-ethyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-2-ethyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is CC[C@@H]1C[C@H]1C(=O)Nc1ncc(B2OC(C)(C)C(C)(C)O2)s1.
What is the InChIKey of cis-(1R,2R)-2-ethyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is OKWBWTXEPXFKHH-NXEZZACHSA-N. The full InChI is InChI=1S/C15H23BN2O3S/c1-6-9-7-10(9)12(19)18-13-17-8-11(22-13)16-20-14(2,3)15(4,5)21-16/h8-10H,6-7H2,1-5H3,(H,17,18,19)/t9-,10-/m1/s1.
What are the key properties of cis-(1R,2R)-2-ethyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
cis-(1R,2R)-2-ethyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 322.24 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-ethyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 164643981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).