trans-(1R,2R)-2-(4-bromophenyl)-N-[(3-methoxy-1,2-thiazol-5-yl)methyl]-N-methylcyclopropane-1-carboxamide

C16H17BrN2O2S — CID 166263231

IUPACtrans-(1R,2R)-2-(4-bromophenyl)-N-[(3-methoxy-1,2-thiazol-5-yl)methyl]-N-methylcyclopropane-1-carboxamide
SMILESCOc1cc(CN(C)C(=O)[C@@H]2C[C@H]2c2ccc(Br)cc2)sn1
InChIInChI=1S/C16H17BrN2O2S/c1-19(9-12-7-15(21-2)18-22-12)16(20)14-8-13(14)10-3-5-11(17)6-4-10/h3-7,13-14H,8-9H2,1-2H3/t13-,14+/m0/s1
InChIKeyVHERKNDUCXTQQX-UONOGXRCSA-N
MW381.30 g/mol
LogP3.68
Rot. Bonds5

About trans-(1R,2R)-2-(4-bromophenyl)-N-[(3-methoxy-1,2-thiazol-5-yl)methyl]-N-methylcyclopropane-1-carboxamide

trans-(1R,2R)-2-(4-bromophenyl)-N-[(3-methoxy-1,2-thiazol-5-yl)methyl]-N-methylcyclopropane-1-carboxamide (PubChem CID 166263231) has the molecular formula C16H17BrN2O2S and a molecular weight of 381.30 g/mol. Its IUPAC name is trans-(1R,2R)-2-(4-bromophenyl)-N-[(3-methoxy-1,2-thiazol-5-yl)methyl]-N-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(4-bromophenyl)-N-[(3-methoxy-1,2-thiazol-5-yl)methyl]-N-methylcyclopropane-1-carboxamide
PubChem CID166263231
Molecular FormulaC16H17BrN2O2S
Molecular Weight381.30 g/mol
Exact Mass380.02
IUPAC Nametrans-(1R,2R)-2-(4-bromophenyl)-N-[(3-methoxy-1,2-thiazol-5-yl)methyl]-N-methylcyclopropane-1-carboxamide
SMILESCOc1cc(CN(C)C(=O)[C@@H]2C[C@H]2c2ccc(Br)cc2)sn1
InChIInChI=1S/C16H17BrN2O2S/c1-19(9-12-7-15(21-2)18-22-12)16(20)14-8-13(14)10-3-5-11(17)6-4-10/h3-7,13-14H,8-9H2,1-2H3/t13-,14+/m0/s1
InChIKeyVHERKNDUCXTQQX-UONOGXRCSA-N
XLogP3.68
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1R,2S)-2-(4-bromophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclopropane-1-carboxamide
CID 94815781
trans-(1R,2R)-2-[4-[(3-methoxy-1,2-thiazol-5-yl)methylamino]phenyl]cyclopropane-1-carboxylic acid
CID 166253526
trans-(1R,2R)-2-(4-bromophenyl)-N-methoxy-N-methylcyclopropane-1-carboxamide
CID 15141054
cis-(1R,2S)-2-(4-bromophenyl)-N-[2-(dimethylamino)-2-oxoethyl]-N-methylcyclopropane-1-carboxamide
CID 95595198
N-[(5-bromothiophen-2-yl)methyl]-2-(4-fluorophenyl)-N-methylcyclopropane-1-carboxamide
CID 51292110
2-chloro-N-[(3-methoxy-1,2-thiazol-5-yl)methyl]-N-methylacetamide
CID 166407535
cis-(1R,2S)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 95235294
2-[[2-(4-bromophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid
CID 119209516
trans-(1R,2R)-2-(4-bromophenyl)-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclopropane-1-carboxamide
CID 52528149
cis-(1R,2S)-2-(4-bromophenyl)-N-methyl-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide
CID 95299860
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide
CID 19458449
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide
CID 19460310

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(4-bromophenyl)-N-[(3-methoxy-1,2-thiazol-5-yl)methyl]-N-methylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-(4-bromophenyl)-N-[(3-methoxy-1,2-thiazol-5-yl)methyl]-N-methylcyclopropane-1-carboxamide (CID 166263231) is trans-(1R,2R)-2-(4-bromophenyl)-N-[(3-methoxy-1,2-thiazol-5-yl)methyl]-N-methylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-(4-bromophenyl)-N-[(3-methoxy-1,2-thiazol-5-yl)methyl]-N-methylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-(4-bromophenyl)-N-[(3-methoxy-1,2-thiazol-5-yl)methyl]-N-methylcyclopropane-1-carboxamide is COc1cc(CN(C)C(=O)[C@@H]2C[C@H]2c2ccc(Br)cc2)sn1.
What is the InChIKey of trans-(1R,2R)-2-(4-bromophenyl)-N-[(3-methoxy-1,2-thiazol-5-yl)methyl]-N-methylcyclopropane-1-carboxamide?
The InChIKey is VHERKNDUCXTQQX-UONOGXRCSA-N. The full InChI is InChI=1S/C16H17BrN2O2S/c1-19(9-12-7-15(21-2)18-22-12)16(20)14-8-13(14)10-3-5-11(17)6-4-10/h3-7,13-14H,8-9H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of trans-(1R,2R)-2-(4-bromophenyl)-N-[(3-methoxy-1,2-thiazol-5-yl)methyl]-N-methylcyclopropane-1-carboxamide?
trans-(1R,2R)-2-(4-bromophenyl)-N-[(3-methoxy-1,2-thiazol-5-yl)methyl]-N-methylcyclopropane-1-carboxamide has a molecular weight of 381.30 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(4-bromophenyl)-N-[(3-methoxy-1,2-thiazol-5-yl)methyl]-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 166263231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).