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

C15H15BrN2OS — CID 167944765

IUPACcis-(1R,2S)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
SMILESC[C@H]1C[C@H]1C(=O)Nc1ncc(Cc2ccc(Br)cc2)s1
InChIInChI=1S/C15H15BrN2OS/c1-9-6-13(9)14(19)18-15-17-8-12(20-15)7-10-2-4-11(16)5-3-10/h2-5,8-9,13H,6-7H2,1H3,(H,17,18,19)/t9-,13+/m0/s1
InChIKeyDEWPARLEFCBMMT-TVQRCGJNSA-N
MW351.27 g/mol
LogP4.09
Rot. Bonds4

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

cis-(1R,2S)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide (PubChem CID 167944765) has the molecular formula C15H15BrN2OS and a molecular weight of 351.27 g/mol. Its IUPAC name is cis-(1R,2S)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
PubChem CID167944765
Molecular FormulaC15H15BrN2OS
Molecular Weight351.27 g/mol
Exact Mass350.01
IUPAC Namecis-(1R,2S)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
SMILESC[C@H]1C[C@H]1C(=O)Nc1ncc(Cc2ccc(Br)cc2)s1
InChIInChI=1S/C15H15BrN2OS/c1-9-6-13(9)14(19)18-15-17-8-12(20-15)7-10-2-4-11(16)5-3-10/h2-5,8-9,13H,6-7H2,1H3,(H,17,18,19)/t9-,13+/m0/s1
InChIKeyDEWPARLEFCBMMT-TVQRCGJNSA-N
XLogP4.09
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide (CID 167944765) is cis-(1R,2S)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide is C[C@H]1C[C@H]1C(=O)Nc1ncc(Cc2ccc(Br)cc2)s1.
What is the InChIKey of cis-(1R,2S)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is DEWPARLEFCBMMT-TVQRCGJNSA-N. The full InChI is InChI=1S/C15H15BrN2OS/c1-9-6-13(9)14(19)18-15-17-8-12(20-15)7-10-2-4-11(16)5-3-10/h2-5,8-9,13H,6-7H2,1H3,(H,17,18,19)/t9-,13+/m0/s1.
What are the key properties of cis-(1R,2S)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide?
cis-(1R,2S)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 351.27 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 167944765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).