(2S,5R)-3-[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C17H15BrFN3O2S — CID 68632827

IUPAC(2S,5R)-3-[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCc1nc(C(=O)N2C[C@@H]3CC3[C@H]2C(N)=O)c(-c2ccc(F)c(Br)c2)s1
InChIInChI=1S/C17H15BrFN3O2S/c1-7-21-13(15(25-7)8-2-3-12(19)11(18)5-8)17(24)22-6-9-4-10(9)14(22)16(20)23/h2-3,5,9-10,14H,4,6H2,1H3,(H2,20,23)/t9-,10?,14-/m0/s1
InChIKeyOKOFINZXOHIXFQ-GEPZPADCSA-N
MW424.30 g/mol
LogP2.97
Rot. Bonds3

About (2S,5R)-3-[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(2S,5R)-3-[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 68632827) has the molecular formula C17H15BrFN3O2S and a molecular weight of 424.30 g/mol. Its IUPAC name is (2S,5R)-3-[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-3-[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID68632827
Molecular FormulaC17H15BrFN3O2S
Molecular Weight424.30 g/mol
Exact Mass423.01
IUPAC Name(2S,5R)-3-[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCc1nc(C(=O)N2C[C@@H]3CC3[C@H]2C(N)=O)c(-c2ccc(F)c(Br)c2)s1
InChIInChI=1S/C17H15BrFN3O2S/c1-7-21-13(15(25-7)8-2-3-12(19)11(18)5-8)17(24)22-6-9-4-10(9)14(22)16(20)23/h2-3,5,9-10,14H,4,6H2,1H3,(H2,20,23)/t9-,10?,14-/m0/s1
InChIKeyOKOFINZXOHIXFQ-GEPZPADCSA-N
XLogP2.97
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,5R)-3-[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

((2S)-2-(Aminomethyl)-1-piperidinyl)(5-(4-fluorophenyl)-2-methyl-4-thiazolyl)methanone
CID 118753289
1-(3-bromobenzoyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 75554507
N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-(trifluoromethyl)benzamide
CID 24816126
2-fluoro-5-methyl-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
CID 24816130
3-fluoro-2-methyl-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
CID 24816206
4-fluoro-N-[[(1R,2S,5S)-3-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
CID 24816283
3-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]benzamide
CID 25074026
4-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]thiophene-2-carboxamide
CID 25074028
6-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]pyridine-2-carboxamide
CID 25074029
(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-4-carboxamide
CID 25074030
(S)-N-{1-[2-cyclopropyl-5-(2-fluoro-phenyl)-thiazole-4-carbonyl]-piperidin-2-ylmethyl}-3-methyl-benzamide
CID 25117511
3-bromo-N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide
CID 25117873

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-3-[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (2S,5R)-3-[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 68632827) is (2S,5R)-3-[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (2S,5R)-3-[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (2S,5R)-3-[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is Cc1nc(C(=O)N2C[C@@H]3CC3[C@H]2C(N)=O)c(-c2ccc(F)c(Br)c2)s1.
What is the InChIKey of (2S,5R)-3-[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is OKOFINZXOHIXFQ-GEPZPADCSA-N. The full InChI is InChI=1S/C17H15BrFN3O2S/c1-7-21-13(15(25-7)8-2-3-12(19)11(18)5-8)17(24)22-6-9-4-10(9)14(22)16(20)23/h2-3,5,9-10,14H,4,6H2,1H3,(H2,20,23)/t9-,10?,14-/m0/s1.
What are the key properties of (2S,5R)-3-[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(2S,5R)-3-[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 424.30 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-3-[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 68632827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).